N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

C18H30ClN3O4S — CID 119477705

IUPACN-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)NC2CCC(N)CC2)C(C)C)cc1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-12(2)17(18(22)20-14-6-4-13(19)5-7-14)21-26(23,24)16-10-8-15(25-3)9-11-16;/h8-14,17,21H,4-7,19H2,1-3H3,(H,20,22);1H
InChIKeyGTJCINCPHNEQMP-UHFFFAOYSA-N
MW419.98 g/mol
LogP1.81
Rot. Bonds7

About N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride

N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (PubChem CID 119477705) has the molecular formula C18H30ClN3O4S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
PubChem CID119477705
Molecular FormulaC18H30ClN3O4S
Molecular Weight419.98 g/mol
Exact Mass419.16
IUPAC NameN-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)NC2CCC(N)CC2)C(C)C)cc1.Cl
InChIInChI=1S/C18H29N3O4S.ClH/c1-12(2)17(18(22)20-14-6-4-13(19)5-7-14)21-26(23,24)16-10-8-15(25-3)9-11-16;/h8-14,17,21H,4-7,19H2,1-3H3,(H,20,22);1H
InChIKeyGTJCINCPHNEQMP-UHFFFAOYSA-N
XLogP1.81
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]butanamide
CID 32524131
N-(4-aminocyclohexyl)-2-(4-methoxyphenoxy)propanamide;hydrochloride
CID 119478209
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(2-pyrrolidin-3-ylethyl)butanamide
CID 119536771
N-cyclohexyl-4-[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]piperazine-1-carboxamide
CID 55938529
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119513298
N-(4-aminocyclohexyl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119477343
N'-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanimidamide
CID 77038573
N-(4-aminocyclohexyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119474521
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The IUPAC name of N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride (CID 119477705) is N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The canonical SMILES for N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is COc1ccc(S(=O)(=O)NC(C(=O)NC2CCC(N)CC2)C(C)C)cc1.Cl.
What is the InChIKey of N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
The InChIKey is GTJCINCPHNEQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S.ClH/c1-12(2)17(18(22)20-14-6-4-13(19)5-7-14)21-26(23,24)16-10-8-15(25-3)9-11-16;/h8-14,17,21H,4-7,19H2,1-3H3,(H,20,22);1H.
What are the key properties of N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride?
N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride has a molecular weight of 419.98 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119477705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).