4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C124H154Br2Cl2N6O21S5 — CID 160646438

IUPAC4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1.CCc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C27H34ClNO2S.C25H30BrNO6S.C25H32N2O5S.C24H30ClNO4S.C23H28BrNO4S/c1-4-20-5-11-24(18(2)13-20)17-29(16-21-6-9-23(10-7-21)27(30)31)26(32)15-22-8-12-25(28)19(3)14-22;1-2-31-25(28)20-8-6-18(7-9-20)16-27(17-19-4-3-5-21(26)14-19)34(29,30)22-10-11-23-24(15-22)33-13-12-32-23;1-3-32-25(29)22-11-9-21(10-12-22)18-27(17-20-7-5-4-6-8-20)33(30,31)24-15-13-23(14-16-24)26-19(2)28;1-3-30-24(27)20-12-10-19(11-13-20)16-26(17-21-6-4-5-7-23(21)25)31(28,29)22-14-8-18(2)9-15-22;1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h5,8,11-14,21,23H,4,6-7,9-10,15-17H2,1-3H3,(H,30,31);3-5,10-11,14-15,18,20H,2,6-9,12-13,16-17H2,1H3;4-8,13-16,21-22H,3,9-12,17-18H2,1-2H3,(H,26,28);4-9,14-15,19-20H,3,10-13,16-17H2,1-2H3;3-7,12-15,19-20H,2,8-11,16-17H2,1H3
InChIKeyRJVNVXCMDWGVGC-UHFFFAOYSA-N
MW2455.67 g/mol
LogP25.99
Rot. Bonds41

About 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 160646438) has the molecular formula C124H154Br2Cl2N6O21S5 and a molecular weight of 2455.67 g/mol. Its IUPAC name is 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID160646438
Molecular FormulaC124H154Br2Cl2N6O21S5
Molecular Weight2455.67 g/mol
Exact Mass2450.75
IUPAC Name4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1.CCc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(Cl)c(C)c2)c(C)c1
InChIInChI=1S/C27H34ClNO2S.C25H30BrNO6S.C25H32N2O5S.C24H30ClNO4S.C23H28BrNO4S/c1-4-20-5-11-24(18(2)13-20)17-29(16-21-6-9-23(10-7-21)27(30)31)26(32)15-22-8-12-25(28)19(3)14-22;1-2-31-25(28)20-8-6-18(7-9-20)16-27(17-19-4-3-5-21(26)14-19)34(29,30)22-10-11-23-24(15-22)33-13-12-32-23;1-3-32-25(29)22-11-9-21(10-12-22)18-27(17-20-7-5-4-6-8-20)33(30,31)24-15-13-23(14-16-24)26-19(2)28;1-3-30-24(27)20-12-10-19(11-13-20)16-26(17-21-6-4-5-7-23(21)25)31(28,29)22-14-8-18(2)9-15-22;1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h5,8,11-14,21,23H,4,6-7,9-10,15-17H2,1-3H3,(H,30,31);3-5,10-11,14-15,18,20H,2,6-9,12-13,16-17H2,1H3;4-8,13-16,21-22H,3,9-12,17-18H2,1-2H3,(H,26,28);4-9,14-15,19-20H,3,10-13,16-17H2,1-2H3;3-7,12-15,19-20H,2,8-11,16-17H2,1H3
InChIKeyRJVNVXCMDWGVGC-UHFFFAOYSA-N
XLogP25.99
TPSA342.82 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002455.67
LogP ≤ 525.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(4-bromophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 23735038
ethyl 4-[[(3-bromophenyl)methyl-[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-fluorophenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371566
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-hydroxycyclohexane-1-carboxamide
CID 92695230
ethyl 4-[[(4-chlorophenyl)methyl-[4-fluoro-3-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 46371558
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
CID 2950441
sodium 4-[[(4-chlorophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061416
N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083141
ethyl 2-[4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]acetate
CID 100794615
ethyl 4-[[2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126201587
4-[[[2-(3-chloro-4-methylphenyl)ethanethioyl]-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 58409612

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 160646438) is 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CN(Cc2cccc(Br)c2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.CCOC(=O)C1CCC(CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)CC1.CCc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Cc2ccc(Cl)c(C)c2)c(C)c1.
What is the InChIKey of 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is RJVNVXCMDWGVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO2S.C25H30BrNO6S.C25H32N2O5S.C24H30ClNO4S.C23H28BrNO4S/c1-4-20-5-11-24(18(2)13-20)17-29(16-21-6-9-23(10-7-21)27(30)31)26(32)15-22-8-12-25(28)19(3)14-22;1-2-31-25(28)20-8-6-18(7-9-20)16-27(17-19-4-3-5-21(26)14-19)34(29,30)22-10-11-23-24(15-22)33-13-12-32-23;1-3-32-25(29)22-11-9-21(10-12-22)18-27(17-20-7-5-4-6-8-20)33(30,31)24-15-13-23(14-16-24)26-19(2)28;1-3-30-24(27)20-12-10-19(11-13-20)16-26(17-21-6-4-5-7-23(21)25)31(28,29)22-14-8-18(2)9-15-22;1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h5,8,11-14,21,23H,4,6-7,9-10,15-17H2,1-3H3,(H,30,31);3-5,10-11,14-15,18,20H,2,6-9,12-13,16-17H2,1H3;4-8,13-16,21-22H,3,9-12,17-18H2,1-2H3,(H,26,28);4-9,14-15,19-20H,3,10-13,16-17H2,1-2H3;3-7,12-15,19-20H,2,8-11,16-17H2,1H3.
What are the key properties of 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 2455.67 g/mol, XLogP of 25.99, 41 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-chloro-3-methylphenyl)ethanethioyl]-[(4-ethyl-2-methylphenyl)methyl]amino]methyl]cyclohexane-1-carboxylic acid;ethyl 4-[[(4-acetamidophenyl)sulfonyl-benzylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[benzyl-(4-bromophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(3-bromophenyl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]methyl]cyclohexane-1-carboxylate;ethyl 4-[[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 160646438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).