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

C20H22N2O4S — CID 59424901

IUPAC(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)C[C@H]4CCC[C@H]43)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)27(25,26)22-18-3-1-2-15(18)12-19(22)20(23)24/h4-11,15,18-19H,1-3,12,21H2,(H,23,24)/t15-,18-,19-/m1/s1
InChIKeyKGJHNBAQGNUIDD-ATZDWAIDSA-N
MW386.47 g/mol
LogP2.95
Rot. Bonds4

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

(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 59424901) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID59424901
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)C[C@H]4CCC[C@H]43)cc2)cc1
InChIInChI=1S/C20H22N2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)27(25,26)22-18-3-1-2-15(18)12-19(22)20(23)24/h4-11,15,18-19H,1-3,12,21H2,(H,23,24)/t15-,18-,19-/m1/s1
InChIKeyKGJHNBAQGNUIDD-ATZDWAIDSA-N
XLogP2.95
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(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
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(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
(2S,3aS,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719335
methyl 1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51335874
(2S,3aR,7aS)-1-(1-methylpyrazol-4-yl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98719334
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 60910818
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
1-(benzenesulfonyl)-N-(2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 86776075
[1-[4-[4-(cyclopropylmethoxycarbonylamino)phenyl]phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl] hydrogen carbonate
CID 68535094

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of (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) is (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is Nc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C(=O)O)C[C@H]4CCC[C@H]43)cc2)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is KGJHNBAQGNUIDD-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H22N2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)27(25,26)22-18-3-1-2-15(18)12-19(22)20(23)24/h4-11,15,18-19H,1-3,12,21H2,(H,23,24)/t15-,18-,19-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
(2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-[4-(4-aminophenyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59424901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).