(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid

C50H60N6O7S2 — CID 157352816

IUPAC(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)O.C[C@H](N)C1CCCCC1.C[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C25H29N3O3S.C17H14N2O4S.C8H17N/c1-17(18-11-5-3-6-12-18)26-25(29)22-20-15-9-10-16-21(20)27-23(19-13-7-4-8-14-19)24(22)28-32(2,30)31;1-24(22,23)19-16-14(17(20)21)12-9-5-6-10-13(12)18-15(16)11-7-3-2-4-8-11;1-7(9)8-5-3-2-4-6-8/h4,7-10,13-18,28H,3,5-6,11-12H2,1-2H3,(H,26,29);2-10,19H,1H3,(H,20,21);7-8H,2-6,9H2,1H3/t17-;;7-/m0.0/s1
InChIKeyBHSRXROUXUHGIM-WROKDZKASA-N
MW921.20 g/mol
LogP9.86
Rot. Bonds11

About (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid

(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid (PubChem CID 157352816) has the molecular formula C50H60N6O7S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid
PubChem CID157352816
Molecular FormulaC50H60N6O7S2
Molecular Weight921.20 g/mol
Exact Mass920.40
IUPAC Name(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid
SMILESCS(=O)(=O)Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)O.C[C@H](N)C1CCCCC1.C[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C25H29N3O3S.C17H14N2O4S.C8H17N/c1-17(18-11-5-3-6-12-18)26-25(29)22-20-15-9-10-16-21(20)27-23(19-13-7-4-8-14-19)24(22)28-32(2,30)31;1-24(22,23)19-16-14(17(20)21)12-9-5-6-10-13(12)18-15(16)11-7-3-2-4-8-11;1-7(9)8-5-3-2-4-6-8/h4,7-10,13-18,28H,3,5-6,11-12H2,1-2H3,(H,26,29);2-10,19H,1H3,(H,20,21);7-8H,2-6,9H2,1H3/t17-;;7-/m0.0/s1
InChIKeyBHSRXROUXUHGIM-WROKDZKASA-N
XLogP9.86
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.20
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(s)-2-(2-hydroxyphenyl)-3-(methanesulfonylamino)-N-(1-phenylpropyl)quinoline-4-carboxamide
CID 136094788
2-Methyl-7-[(4-{[(4-methylphenyl)methyl]carbamoyl}piperidin-1-YL)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16010332
2-Methyl-7-[(4-{[(4-methylcyclohexyl)amino]carbonyl}piperidin-1-yl)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16188022
2-Methyl-7-({4-[(1-phenylethyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 20877664
7-{[4-(Benzylcarbamoyl)piperidin-1-YL]sulfonyl}-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 6620521
7-({4-[(1-Phenylethyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 16010347
7-[(4-{[2-(4-Methylphenyl)ethyl]carbamoyl}piperidin-1-YL)sulfonyl]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 20877668
7-({4-[(2,3-Dimethylcyclohexyl)carbamoyl]piperidin-1-YL}sulfonyl)-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 53207010
7-[4-[[(1S)-1-phenylethyl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 92336431
7-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidin-1-yl]sulfonyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
CID 98218724
2-(3-Fluorophenyl)-3-(methanesulfonamido)quinoline-4-carboxylic acid
CID 68702925
2-Cyclohexylacetamide;3-[(3-oxopiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 69987541

Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid (CID 157352816) is (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid is CS(=O)(=O)Nc1c(-c2ccccc2)nc2ccccc2c1C(=O)O.C[C@H](N)C1CCCCC1.C[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid?
The InChIKey is BHSRXROUXUHGIM-WROKDZKASA-N. The full InChI is InChI=1S/C25H29N3O3S.C17H14N2O4S.C8H17N/c1-17(18-11-5-3-6-12-18)26-25(29)22-20-15-9-10-16-21(20)27-23(19-13-7-4-8-14-19)24(22)28-32(2,30)31;1-24(22,23)19-16-14(17(20)21)12-9-5-6-10-13(12)18-15(16)11-7-3-2-4-8-11;1-7(9)8-5-3-2-4-6-8/h4,7-10,13-18,28H,3,5-6,11-12H2,1-2H3,(H,26,29);2-10,19H,1H3,(H,20,21);7-8H,2-6,9H2,1H3/t17-;;7-/m0.0/s1.
What are the key properties of (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid?
(1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid has a molecular weight of 921.20 g/mol, XLogP of 9.86, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexylethanamine;N-[(1S)-1-cyclohexylethyl]-3-(methanesulfonamido)-2-phenylquinoline-4-carboxamide;3-(methanesulfonamido)-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 157352816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).