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

C13H23N3O6S2 — CID 120679339

IUPAC(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1
InChIInChI=1S/C13H23N3O6S2/c1-23(19,20)14-5-7-15(8-6-14)24(21,22)16-9-11-3-2-4-13(11,10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyKVNOTFMVISGUGS-WCQYABFASA-N
MW381.48 g/mol
LogP-1.00
Rot. Bonds4

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

(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120679339) has the molecular formula C13H23N3O6S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120679339
Molecular FormulaC13H23N3O6S2
Molecular Weight381.48 g/mol
Exact Mass381.10
IUPAC Name(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1
InChIInChI=1S/C13H23N3O6S2/c1-23(19,20)14-5-7-15(8-6-14)24(21,22)16-9-11-3-2-4-13(11,10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18)/t11-,13+/m0/s1
InChIKeyKVNOTFMVISGUGS-WCQYABFASA-N
XLogP-1.00
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585
(3aS,6aR)-2-butylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679273
(3aS,6aR)-2-(2-methylpropylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679642
(3aS,6aR)-2-(2-methylbutylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679649
(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-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679506
(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-(3-bromophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679423
(3aS,6aR)-2-[2-methoxyethyl(methyl)sulfamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679601
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
(3aS,6aR)-2-pent-4-enylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070895
(3aS,6aR)-2-(2-methyl-6-nitrophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679592

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120679339) is (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CS(=O)(=O)N1CCN(S(=O)(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KVNOTFMVISGUGS-WCQYABFASA-N. The full InChI is InChI=1S/C13H23N3O6S2/c1-23(19,20)14-5-7-15(8-6-14)24(21,22)16-9-11-3-2-4-13(11,10-16)12(17)18/h11H,2-10H2,1H3,(H,17,18)/t11-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of -1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(4-methylsulfonylpiperazin-1-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120679339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).