(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C17H22N2O5S — CID 122070842

IUPAC(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O5S/c1-18(2)15(20)12-5-7-14(8-6-12)25(23,24)19-10-13-4-3-9-17(13,11-19)16(21)22/h5-8,13H,3-4,9-11H2,1-2H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyZAOFSLCDOMMDDL-SUMWQHHRSA-N
MW366.44 g/mol
LogP1.26
Rot. Bonds4

About (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070842) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070842
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C17H22N2O5S/c1-18(2)15(20)12-5-7-14(8-6-12)25(23,24)19-10-13-4-3-9-17(13,11-19)16(21)22/h5-8,13H,3-4,9-11H2,1-2H3,(H,21,22)/t13-,17+/m0/s1
InChIKeyZAOFSLCDOMMDDL-SUMWQHHRSA-N
XLogP1.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[4-(methylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679449
(3aS,6aR)-2-[4-(methoxymethyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070688
(3aS,6aR)-2-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-(4-fluoro-3,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679258
(3aS,6aR)-2-(4-methyl-3-propan-2-yloxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070917
(3aS,6aR)-2-(3-chloro-4-methoxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679435
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-(3-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592
(3aS,6aR)-2-(1-benzylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679594

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070842) is (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZAOFSLCDOMMDDL-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-18(2)15(20)12-5-7-14(8-6-12)25(23,24)19-10-13-4-3-9-17(13,11-19)16(21)22/h5-8,13H,3-4,9-11H2,1-2H3,(H,21,22)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(dimethylcarbamoyl)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).