2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C24H27N3O7S — CID 59478842

IUPAC2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C2CCCCC2NS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O7S/c1-14-11-12-15(13-20(14)27(31)32)22-21(24(29)30)16-7-3-4-8-17(16)23(28)26(22)19-10-6-5-9-18(19)25-35(2,33)34/h3-4,7-8,11-13,18-19,21-22,25H,5-6,9-10H2,1-2H3,(H,29,30)
InChIKeyBZVSQSMJENJUDE-UHFFFAOYSA-N
MW501.56 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 59478842) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID59478842
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C2CCCCC2NS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O7S/c1-14-11-12-15(13-20(14)27(31)32)22-21(24(29)30)16-7-3-4-8-17(16)23(28)26(22)19-10-6-5-9-18(19)25-35(2,33)34/h3-4,7-8,11-13,18-19,21-22,25H,5-6,9-10H2,1-2H3,(H,29,30)
InChIKeyBZVSQSMJENJUDE-UHFFFAOYSA-N
XLogP3.13
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59479197
5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid
CID 130193276
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyrimidin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 70850013
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 70850087
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 89030016
3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
CID 59479168
3-(4-chlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 70849985
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-N-[2-(5-methyl-1-oxido-2H-pyrrol-1-ium-2-yl)ethoxy]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118358244
methyl 4-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoate
CID 89030150
methyl 3-[3-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]propanoate
CID 89030136
(3R,4R)-3-(2,4-dimethylphenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinoline-4-carboxamide
CID 137389822
(3R,4R)-3-(2,4-dimethoxyphenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 137390341

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 59478842) is 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is Cc1ccc(C2C(C(=O)O)c3ccccc3C(=O)N2C2CCCCC2NS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is BZVSQSMJENJUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-14-11-12-15(13-20(14)27(31)32)22-21(24(29)30)16-7-3-4-8-17(16)23(28)26(22)19-10-6-5-9-18(19)25-35(2,33)34/h3-4,7-8,11-13,18-19,21-22,25H,5-6,9-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 501.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)cyclohexyl]-3-(4-methyl-3-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 59478842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).