(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C23H24ClN3O7S — CID 118588004

IUPAC(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O7S/c1-35(33,34)25-18-4-2-3-5-19(18)26-21(13-6-8-14(24)9-7-13)20(23(29)30)17-12-15(27(31)32)10-11-16(17)22(26)28/h6-12,18-21,25H,2-5H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1
InChIKeyLQTVTXARYMOWBS-BURNTYAHSA-N
MW521.98 g/mol
LogP3.47
Rot. Bonds6

About (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 118588004) has the molecular formula C23H24ClN3O7S and a molecular weight of 521.98 g/mol. Its IUPAC name is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID118588004
Molecular FormulaC23H24ClN3O7S
Molecular Weight521.98 g/mol
Exact Mass521.10
IUPAC Name(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN3O7S/c1-35(33,34)25-18-4-2-3-5-19(18)26-21(13-6-8-14(24)9-7-13)20(23(29)30)17-12-15(27(31)32)10-11-16(17)22(26)28/h6-12,18-21,25H,2-5H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1
InChIKeyLQTVTXARYMOWBS-BURNTYAHSA-N
XLogP3.47
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.98
LogP ≤ 53.47
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'}

Analyze (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 118588004) is (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccc([N+](=O)[O-])cc2[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is LQTVTXARYMOWBS-BURNTYAHSA-N. The full InChI is InChI=1S/C23H24ClN3O7S/c1-35(33,34)25-18-4-2-3-5-19(18)26-21(13-6-8-14(24)9-7-13)20(23(29)30)17-12-15(27(31)32)10-11-16(17)22(26)28/h6-12,18-21,25H,2-5H2,1H3,(H,29,30)/t18-,19-,20+,21-/m0/s1.
What are the key properties of (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 521.98 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-6-nitro-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 118588004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).