3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate

C121H217F3N16O19S8 — CID 158109654

IUPAC3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate
SMILESCC(C)(C)SNC1CCC(CNc2ccc(-c3ccco3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(-c3ccno3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.CC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1.CC(C)NS(=O)(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1.CC(C)NS(=O)(=O)c1cccc(NCC2CCC(NSC(C)(C)C)CC2)c1.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C23H38N2OS.C21H30N2OS.2C20H35N3O2S2.C20H29N3OS.C17H26F3N3S.12H2O/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21;1-21(2,3)25-23-19-10-6-16(7-11-19)15-22-18-12-8-17(9-13-18)20-5-4-14-24-20;1-15(2)23-27(24,25)19-12-10-17(11-13-19)21-14-16-6-8-18(9-7-16)22-26-20(3,4)5;1-15(2)23-27(24,25)19-8-6-7-18(13-19)21-14-16-9-11-17(12-10-16)22-26-20(3,4)5;1-20(2,3)25-23-18-8-4-15(5-9-18)14-21-17-10-6-16(7-11-17)19-12-13-22-24-19;1-16(2,3)24-23-14-7-4-12(5-8-14)10-21-15-9-6-13(11-22-15)17(18,19)20;;;;;;;;;;;;/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3;4-5,8-9,12-14,16,19,22-23H,6-7,10-11,15H2,1-3H3;10-13,15-16,18,21-23H,6-9,14H2,1-5H3;6-8,13,15-17,21-23H,9-12,14H2,1-5H3;6-7,10-13,15,18,21,23H,4-5,8-9,14H2,1-3H3;6,9,11-12,14,23H,4-5,7-8,10H2,1-3H3,(H,21,22);12*1H2
InChIKeyLSMVRRVGVUNUNX-UHFFFAOYSA-N
MW2513.69 g/mol
LogP21.68
Rot. Bonds40

About 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate

3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate (PubChem CID 158109654) has the molecular formula C121H217F3N16O19S8 and a molecular weight of 2513.69 g/mol. Its IUPAC name is 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate.

Molecular Properties

Compound Name3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate
PubChem CID158109654
Molecular FormulaC121H217F3N16O19S8
Molecular Weight2513.69 g/mol
Exact Mass2511.42
IUPAC Name3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate
SMILESCC(C)(C)SNC1CCC(CNc2ccc(-c3ccco3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(-c3ccno3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.CC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1.CC(C)NS(=O)(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1.CC(C)NS(=O)(=O)c1cccc(NCC2CCC(NSC(C)(C)C)CC2)c1.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C23H38N2OS.C21H30N2OS.2C20H35N3O2S2.C20H29N3OS.C17H26F3N3S.12H2O/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21;1-21(2,3)25-23-19-10-6-16(7-11-19)15-22-18-12-8-17(9-13-18)20-5-4-14-24-20;1-15(2)23-27(24,25)19-12-10-17(11-13-19)21-14-16-6-8-18(9-7-16)22-26-20(3,4)5;1-15(2)23-27(24,25)19-8-6-7-18(13-19)21-14-16-9-11-17(12-10-16)22-26-20(3,4)5;1-20(2,3)25-23-18-8-4-15(5-9-18)14-21-17-10-6-16(7-11-17)19-12-13-22-24-19;1-16(2,3)24-23-14-7-4-12(5-8-14)10-21-15-9-6-13(11-22-15)17(18,19)20;;;;;;;;;;;;/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3;4-5,8-9,12-14,16,19,22-23H,6-7,10-11,15H2,1-3H3;10-13,15-16,18,21-23H,6-9,14H2,1-5H3;6-8,13,15-17,21-23H,9-12,14H2,1-5H3;6-7,10-13,15,18,21,23H,4-5,8-9,14H2,1-3H3;6,9,11-12,14,23H,4-5,7-8,10H2,1-3H3,(H,21,22);12*1H2
InChIKeyLSMVRRVGVUNUNX-UHFFFAOYSA-N
XLogP21.68
TPSA675.99 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002513.69
LogP ≤ 521.68
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate with MolForge

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Related Compounds

4-(tert-butylsulfonylamino)-N-[3-(cyclopropylmethoxy)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[4-(furan-2-yl)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[4-(1,2-oxazol-5-yl)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[3-(propan-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[4-(propan-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide;4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 157215294
N-tert-butyl-4-[[4-(tert-butylsulfonylamino)benzoyl]amino]benzamide;4-(tert-butylsulfonylamino)-N-[3-(cyclopropylmethoxy)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[2-methyl-4-(1,3-oxazol-2-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(1,2-oxazol-5-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-(3-piperidin-1-ylsulfonylphenyl)benzamide;4-(tert-butylsulfonylamino)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide;4-(tert-butylsulfonylamino)-N-[3-(propan-2-ylsulfamoyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157230460
3-[[4-(tert-butylsulfonylamino)benzoyl]amino]-N,N-di(propan-2-yl)benzamide;4-(tert-butylsulfonylamino)-N-(3-cyclohexyloxyphenyl)benzamide;4-(tert-butylsulfonylamino)-N-(4-cyclohexyloxyphenyl)benzamide;4-(tert-butylsulfonylamino)-N-[4-(cyclohexylsulfamoyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(cyclopropylmethoxy)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-[di(propan-2-yl)carbamoyl]phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(furan-2-yl)-2-methylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(1,2-oxazol-5-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(2-oxopiperidin-1-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157332942
N-[3-(cyclopropylmethoxy)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(furan-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(1,2-oxazol-5-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[3-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
CID 157372917
CID 157525296
CID 157525296
CID 157594781
CID 157594781
N-[3-(cyclopropylmethoxy)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(furan-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(1,2-oxazol-5-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(1,3-oxazol-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(3-piperidin-1-ylsulfonylphenyl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-(4-piperidin-1-ylsulfonylphenyl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[3-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;N-[4-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide;4-(propan-2-ylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
CID 157954230
N-(3-cyclohexyloxyphenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-(4-cyclohexyloxyphenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[3-(cyclopropylmethoxy)-4-methylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[4-(furan-2-yl)-2-methylphenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[4-(5-methyl-1,3-oxazol-2-yl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[3-methyl-5-(trifluoromethyl)-2-pyridinyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[4-(1,2-oxazol-5-yl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[4-(2-oxopyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[3-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide;N-[4-(propan-2-ylsulfamoyl)phenyl]-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 158172062
CID 158652687
CID 158652687
1-[4-(5-aminopentylamino)phenyl]pyrrolidin-2-one;3-(5-aminopentylamino)-N-propan-2-ylbenzenesulfonamide;4-(5-aminopentylamino)-N-propan-2-ylbenzenesulfonamide;N'-(3-cyclohexyloxyphenyl)pentane-1,5-diamine;N-[5-[3-(cyclopropylmethoxy)anilino]pentyl]propane-2-sulfonamide;N-[5-[4-(furan-2-yl)anilino]pentyl]propane-2-sulfonamide;N'-[4-(1,2-oxazol-5-yl)phenyl]pentane-1,5-diamine;pentakis(propane-2-sulfinate);N-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentyl]propane-2-sulfonamide
CID 158844616
CID 158878041
CID 158878041
4-(tert-butylsulfonylamino)-N-[3-(cyclopropylmethoxy)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(furan-2-yl)-2-methylphenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(1,2-oxazol-5-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[3-(propan-2-ylsulfamoyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide;4-(tert-butylsulfonylamino)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 159099674

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate?
The IUPAC name of 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate (CID 158109654) is 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate.
What is the SMILES notation for 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate?
The canonical SMILES for 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate is CC(C)(C)SNC1CCC(CNc2ccc(-c3ccco3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(-c3ccno3)cc2)CC1.CC(C)(C)SNC1CCC(CNc2ccc(C(F)(F)F)cn2)CC1.CC(C)(C)SNC1CCC(CNc2cccc(OC3CCCCC3)c2)CC1.CC(C)NS(=O)(=O)c1ccc(NCC2CCC(NSC(C)(C)C)CC2)cc1.CC(C)NS(=O)(=O)c1cccc(NCC2CCC(NSC(C)(C)C)CC2)c1.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate?
The InChIKey is LSMVRRVGVUNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2OS.C21H30N2OS.2C20H35N3O2S2.C20H29N3OS.C17H26F3N3S.12H2O/c1-23(2,3)27-25-19-14-12-18(13-15-19)17-24-20-8-7-11-22(16-20)26-21-9-5-4-6-10-21;1-21(2,3)25-23-19-10-6-16(7-11-19)15-22-18-12-8-17(9-13-18)20-5-4-14-24-20;1-15(2)23-27(24,25)19-12-10-17(11-13-19)21-14-16-6-8-18(9-7-16)22-26-20(3,4)5;1-15(2)23-27(24,25)19-8-6-7-18(13-19)21-14-16-9-11-17(12-10-16)22-26-20(3,4)5;1-20(2,3)25-23-18-8-4-15(5-9-18)14-21-17-10-6-16(7-11-17)19-12-13-22-24-19;1-16(2,3)24-23-14-7-4-12(5-8-14)10-21-15-9-6-13(11-22-15)17(18,19)20;;;;;;;;;;;;/h7-8,11,16,18-19,21,24-25H,4-6,9-10,12-15,17H2,1-3H3;4-5,8-9,12-14,16,19,22-23H,6-7,10-11,15H2,1-3H3;10-13,15-16,18,21-23H,6-9,14H2,1-5H3;6-8,13,15-17,21-23H,9-12,14H2,1-5H3;6-7,10-13,15,18,21,23H,4-5,8-9,14H2,1-3H3;6,9,11-12,14,23H,4-5,7-8,10H2,1-3H3,(H,21,22);12*1H2.
What are the key properties of 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate?
3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate has a molecular weight of 2513.69 g/mol, XLogP of 21.68, 40 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;4-[[4-(tert-butylsulfanylamino)cyclohexyl]methylamino]-N-propan-2-ylbenzenesulfonamide;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-3-cyclohexyloxyaniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(furan-2-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-4-(1,2-oxazol-5-yl)aniline;N-[[4-(tert-butylsulfanylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyridin-2-amine;dodecahydrate is sourced from PubChem (CID 158109654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).