N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride

C43H77Cl2F6N7O5S2 — CID 162110854

IUPACN-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
SMILESCC(C)O.CC(C)S(=O)(=O)NCC1CCC(N)CC1.CC(C)S(=O)(=O)NCC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cl.FC(F)(F)c1ccc(Cl)nc1
InChIInChI=1S/C16H24F3N3O2S.C10H22N2O2S.C8H19N.C6H3ClF3N.C3H8O.ClH/c1-11(2)25(23,24)21-9-12-3-6-14(7-4-12)22-15-8-5-13(10-20-15)16(17,18)19;1-8(2)15(13,14)12-7-9-3-5-10(11)6-4-9;1-6-9(7(2)3)8(4)5;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;/h5,8,10-12,14,21H,3-4,6-7,9H2,1-2H3,(H,20,22);8-10,12H,3-7,11H2,1-2H3;7-8H,6H2,1-5H3;1-3H;3-4H,1-2H3;1H
InChIKeyXJGXJLQHWKFZSD-UHFFFAOYSA-N
MW1021.16 g/mol
LogP9.92
Rot. Bonds13

About N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride

N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride (PubChem CID 162110854) has the molecular formula C43H77Cl2F6N7O5S2 and a molecular weight of 1021.16 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
PubChem CID162110854
Molecular FormulaC43H77Cl2F6N7O5S2
Molecular Weight1021.16 g/mol
Exact Mass1019.47
IUPAC NameN-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
SMILESCC(C)O.CC(C)S(=O)(=O)NCC1CCC(N)CC1.CC(C)S(=O)(=O)NCC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cl.FC(F)(F)c1ccc(Cl)nc1
InChIInChI=1S/C16H24F3N3O2S.C10H22N2O2S.C8H19N.C6H3ClF3N.C3H8O.ClH/c1-11(2)25(23,24)21-9-12-3-6-14(7-4-12)22-15-8-5-13(10-20-15)16(17,18)19;1-8(2)15(13,14)12-7-9-3-5-10(11)6-4-9;1-6-9(7(2)3)8(4)5;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;/h5,8,10-12,14,21H,3-4,6-7,9H2,1-2H3,(H,20,22);8-10,12H,3-7,11H2,1-2H3;7-8H,6H2,1-5H3;1-3H;3-4H,1-2H3;1H
InChIKeyXJGXJLQHWKFZSD-UHFFFAOYSA-N
XLogP9.92
TPSA179.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.16
LogP ≤ 59.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride with MolForge

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Related Compounds

N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70793963
N-[1-[5-chloro-4-(5-fluoro-3-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]-2-hydroxyethanesulfonamide
CID 89736220
N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]ethanesulfonamide
CID 58127221
6-[5-chloro-2-[[4-(2-methylsulfonylethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127339
Methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate
CID 88919441
[4-[[5-Chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonic acid
CID 123413522
5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine
CID 137126605
(NE)-N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylidene]ethanesulfonamide
CID 144128437
N-[4-(aminomethyl)cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine;N-[4-(azidomethyl)cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine;ethane;ethanol;methane;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide
CID 158103711
N-[4-(aminomethyl)cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine;N-[4-(azidomethyl)cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine;carbanide;ethanol;methane;palladium;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide
CID 158337045
N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
CID 158907356
bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol
CID 159096882

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride (CID 162110854) is N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride is CC(C)O.CC(C)S(=O)(=O)NCC1CCC(N)CC1.CC(C)S(=O)(=O)NCC1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.CCN(C(C)C)C(C)C.Cl.FC(F)(F)c1ccc(Cl)nc1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride?
The InChIKey is XJGXJLQHWKFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2S.C10H22N2O2S.C8H19N.C6H3ClF3N.C3H8O.ClH/c1-11(2)25(23,24)21-9-12-3-6-14(7-4-12)22-15-8-5-13(10-20-15)16(17,18)19;1-8(2)15(13,14)12-7-9-3-5-10(11)6-4-9;1-6-9(7(2)3)8(4)5;7-5-2-1-4(3-11-5)6(8,9)10;1-3(2)4;/h5,8,10-12,14,21H,3-4,6-7,9H2,1-2H3,(H,20,22);8-10,12H,3-7,11H2,1-2H3;7-8H,6H2,1-5H3;1-3H;3-4H,1-2H3;1H.
What are the key properties of N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride?
N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride has a molecular weight of 1021.16 g/mol, XLogP of 9.92, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]propane-2-sulfonamide;2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;propan-2-ol;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride is sourced from PubChem (CID 162110854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).