1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H24N2O5S — CID 119136308

IUPAC1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(CC(=O)N1C(C(=O)O)CC2CCCCC21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-19(26(24,25)14-8-3-2-4-9-14)12-17(21)20-15-10-6-5-7-13(15)11-16(20)18(22)23/h2-4,8-9,13,15-16H,5-7,10-12H2,1H3,(H,22,23)
InChIKeyRHPGIQOZKWTHTI-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.55
Rot. Bonds5

About 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119136308) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119136308
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCN(CC(=O)N1C(C(=O)O)CC2CCCCC21)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N2O5S/c1-19(26(24,25)14-8-3-2-4-9-14)12-17(21)20-15-10-6-5-7-13(15)11-16(20)18(22)23/h2-4,8-9,13,15-16H,5-7,10-12H2,1H3,(H,22,23)
InChIKeyRHPGIQOZKWTHTI-UHFFFAOYSA-N
XLogP1.55
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-[methyl(thiophene-2-carbonyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136912
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 78767110
1-[2-[benzenesulfonyl(methyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354063
(2S,3aS,7aR)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132369
(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132368
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 119372938
2-[benzenesulfonyl(methyl)amino]-N-cyclooctylacetamide
CID 2988556
1-[2-hydroxyethyl(methyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61204091
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119136308) is 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CN(CC(=O)N1C(C(=O)O)CC2CCCCC21)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RHPGIQOZKWTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-19(26(24,25)14-8-3-2-4-9-14)12-17(21)20-15-10-6-5-7-13(15)11-16(20)18(22)23/h2-4,8-9,13,15-16H,5-7,10-12H2,1H3,(H,22,23).
What are the key properties of 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzenesulfonyl(methyl)amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119136308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).