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

C18H23NO5S — CID 124805887

IUPAC(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCCC(=O)[C@@]3(C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO5S/c1-12-7-9-13(10-8-12)25(23,24)19-14(17(21)22)11-18(2)15(19)5-3-4-6-16(18)20/h7-10,14-15H,3-6,11H2,1-2H3,(H,21,22)/t14-,15-,18-/m0/s1
InChIKeyAWKQSOBJXCGMOA-MPGHIAIKSA-N
MW365.45 g/mol
LogP2.36
Rot. Bonds3

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

(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (PubChem CID 124805887) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
PubChem CID124805887
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@H]3CCCCC(=O)[C@@]3(C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C18H23NO5S/c1-12-7-9-13(10-8-12)25(23,24)19-14(17(21)22)11-18(2)15(19)5-3-4-6-16(18)20/h7-10,14-15H,3-6,11H2,1-2H3,(H,21,22)/t14-,15-,18-/m0/s1
InChIKeyAWKQSOBJXCGMOA-MPGHIAIKSA-N
XLogP2.36
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid (CID 124805887) is (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@H]3CCCCC(=O)[C@@]3(C)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?
The InChIKey is AWKQSOBJXCGMOA-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H23NO5S/c1-12-7-9-13(10-8-12)25(23,24)19-14(17(21)22)11-18(2)15(19)5-3-4-6-16(18)20/h7-10,14-15H,3-6,11H2,1-2H3,(H,21,22)/t14-,15-,18-/m0/s1.
What are the key properties of (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid?
(2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid has a molecular weight of 365.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,8aS)-3a-methyl-1-(4-methylphenyl)sulfonyl-4-oxo-3,5,6,7,8,8a-hexahydro-2H-cyclohepta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 124805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).