(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C26H26N2O6S2 — CID 59424895

IUPAC(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O6S2/c29-26(30)25-17-20-5-4-8-24(20)28(25)36(33,34)23-15-11-19(12-16-23)18-9-13-21(14-10-18)27-35(31,32)22-6-2-1-3-7-22/h1-3,6-7,9-16,20,24-25,27H,4-5,8,17H2,(H,29,30)/t20-,24-,25?/m1/s1
InChIKeyZABJYSSMCFSACE-XPTUZCQZSA-N
MW526.64 g/mol
LogP4.17
Rot. Bonds7

About (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59424895) has the molecular formula C26H26N2O6S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59424895
Molecular FormulaC26H26N2O6S2
Molecular Weight526.64 g/mol
Exact Mass526.12
IUPAC Name(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESO=C(O)C1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C26H26N2O6S2/c29-26(30)25-17-20-5-4-8-24(20)28(25)36(33,34)23-15-11-19(12-16-23)18-9-13-21(14-10-18)27-35(31,32)22-6-2-1-3-7-22/h1-3,6-7,9-16,20,24-25,27H,4-5,8,17H2,(H,29,30)/t20-,24-,25?/m1/s1
InChIKeyZABJYSSMCFSACE-XPTUZCQZSA-N
XLogP4.17
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424901
(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751645
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
(2S,3aS,7aR)-1-(benzenesulfonyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124743604
(2S,3aS,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719335
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719334
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate
CID 68535094
N-cyclopentyl-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386307
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 59424895) is (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is O=C(O)C1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is ZABJYSSMCFSACE-XPTUZCQZSA-N. The full InChI is InChI=1S/C26H26N2O6S2/c29-26(30)25-17-20-5-4-8-24(20)28(25)36(33,34)23-15-11-19(12-16-23)18-9-13-21(14-10-18)27-35(31,32)22-6-2-1-3-7-22/h1-3,6-7,9-16,20,24-25,27H,4-5,8,17H2,(H,29,30)/t20-,24-,25?/m1/s1.
What are the key properties of (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 526.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[4-[4-(benzenesulfonamido)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59424895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).