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

C40H69Cl2F6N7O4S2 — CID 158907356

IUPACN-[(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
SMILESCC(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.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;/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;1H
InChIKeyJMIACOOFNVOUMX-UHFFFAOYSA-N
MW961.06 g/mol
LogP9.53
Rot. Bonds13

About 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

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 (PubChem CID 158907356) has the molecular formula C40H69Cl2F6N7O4S2 and a molecular weight of 961.06 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;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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride
PubChem CID158907356
Molecular FormulaC40H69Cl2F6N7O4S2
Molecular Weight961.06 g/mol
Exact Mass959.41
IUPAC NameN-[(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
SMILESCC(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.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;/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;1H
InChIKeyJMIACOOFNVOUMX-UHFFFAOYSA-N
XLogP9.53
TPSA159.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.06
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride with MolForge

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Related Compounds

4-N-[5-chloro-4-[6-[(1,1-dioxothian-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 58127444
5'-chloro-N2'-(1-(ethylsulfonyl)piperidin-4-yl)-N6-(3-fluoro benzyl)-2,4'-bipyridine-2',6-diamine
CID 66936847
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]ethanesulfonamide
CID 68405600
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-chloro-3-fluoro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67508217
N-[1-[5-chloro-4-(5-chloro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67509117
N-[1-[5-chloro-4-(5-fluoro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67509251
N-[1-[5-chloro-4-(3-chloro-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67509452
N-[1-[5-chloro-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-yl]piperidin-4-yl]methanesulfonamide
CID 67515004
N-[1-(5-chloro-3-fluoro-4-pyridin-2-yl-2-pyridinyl)piperidin-4-yl]methanesulfonamide
CID 68039822
N-[[1-[5-chloro-4-(3-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methyl]-2-methylsulfonylethanamine
CID 89736171

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;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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride (CID 158907356) is 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.
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;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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride is 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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride?
The InChIKey is JMIACOOFNVOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2S.C10H22N2O2S.C8H19N.C6H3ClF3N.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;/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;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;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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride has a molecular weight of 961.06 g/mol, XLogP of 9.53, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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;N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]methyl]propane-2-sulfonamide;hydrochloride is sourced from PubChem (CID 158907356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).