(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C32H30ClN3O5S — CID 166374029

IUPAC(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H30ClN3O5S/c33-25-10-4-5-11-26(25)35-42(40,41)24-15-16-30(37)27(19-24)34-31(38)29-18-22-9-3-6-12-28(22)36(29)32(39)23-14-13-20-7-1-2-8-21(20)17-23/h1-2,4-5,7-8,10-11,13-17,19,22,28-29,35,37H,3,6,9,12,18H2,(H,34,38)/t22-,28-,29-/m0/s1
InChIKeyJMCOWHGMXLFGMZ-ZRKWFTTGSA-N
MW604.13 g/mol
LogP6.41
Rot. Bonds6

About (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 166374029) has the molecular formula C32H30ClN3O5S and a molecular weight of 604.13 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID166374029
Molecular FormulaC32H30ClN3O5S
Molecular Weight604.13 g/mol
Exact Mass603.16
IUPAC Name(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESO=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C32H30ClN3O5S/c33-25-10-4-5-11-26(25)35-42(40,41)24-15-16-30(37)27(19-24)34-31(38)29-18-22-9-3-6-12-28(22)36(29)32(39)23-14-13-20-7-1-2-8-21(20)17-23/h1-2,4-5,7-8,10-11,13-17,19,22,28-29,35,37H,3,6,9,12,18H2,(H,34,38)/t22-,28-,29-/m0/s1
InChIKeyJMCOWHGMXLFGMZ-ZRKWFTTGSA-N
XLogP6.41
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.13
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

2-[[1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]propanoic acid
CID 119348761
N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2,2-dimethylpropanamide
CID 5144321
1-(naphthalene-2-carbonyl)-N-pyrrolidin-3-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119451739
N-(2-chlorophenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26574910
N-[2-(ethylamino)ethyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide;hydrochloride
CID 119506894
(2S,3aS,7aS)-N-[(3-hydroxycyclohexyl)methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 154852242
(2S,3aR,7aR)-1-(naphthalene-2-carbonyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 170265609
4-[(2-chlorophenyl)sulfamoyl]-N-cyclopentylbenzamide
CID 9214488
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
potassium 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 23670809
N-(2-chloro-4-methylphenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 55676135
(2S,3aS,7aS)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 166373925

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 166374029) is (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is JMCOWHGMXLFGMZ-ZRKWFTTGSA-N. The full InChI is InChI=1S/C32H30ClN3O5S/c33-25-10-4-5-11-26(25)35-42(40,41)24-15-16-30(37)27(19-24)34-31(38)29-18-22-9-3-6-12-28(22)36(29)32(39)23-14-13-20-7-1-2-8-21(20)17-23/h1-2,4-5,7-8,10-11,13-17,19,22,28-29,35,37H,3,6,9,12,18H2,(H,34,38)/t22-,28-,29-/m0/s1.
What are the key properties of (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-1-(naphthalene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 166374029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).