(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid

C17H21NO5S — CID 134154686

IUPAC(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3C(=O)CCCC[C@@H]32)cc1
InChIInChI=1S/C17H21NO5S/c1-11-6-8-12(9-7-11)24(22,23)18-14-4-2-3-5-16(19)13(14)10-15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyQMXFQRZVLDYMQF-KKUMJFAQSA-N
MW351.42 g/mol
LogP1.97
Rot. Bonds3

About (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid

(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid (PubChem CID 134154686) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
PubChem CID134154686
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3C(=O)CCCC[C@@H]32)cc1
InChIInChI=1S/C17H21NO5S/c1-11-6-8-12(9-7-11)24(22,23)18-14-4-2-3-5-16(19)13(14)10-15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)/t13-,14-,15-/m0/s1
InChIKeyQMXFQRZVLDYMQF-KKUMJFAQSA-N
XLogP1.97
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid (CID 134154686) is (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3C(=O)CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
The InChIKey is QMXFQRZVLDYMQF-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-11-6-8-12(9-7-11)24(22,23)18-14-4-2-3-5-16(19)13(14)10-15(18)17(20)21/h6-9,13-15H,2-5,10H2,1H3,(H,20,21)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid?
(2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 134154686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).