(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

C20H21ClN2O4S — CID 58751645

IUPAC(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESO=C(NO)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)28(26,27)23-18-3-1-2-15(18)12-19(23)20(24)22-25/h4-11,15,18-19,25H,1-3,12H2,(H,22,24)/t15-,18-,19-/m1/s1
InChIKeyRQJXVUGJPKZGON-ATZDWAIDSA-N
MW420.92 g/mol
LogP3.44
Rot. Bonds4

About (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide

(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 58751645) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID58751645
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
SMILESO=C(NO)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)28(26,27)23-18-3-1-2-15(18)12-19(23)20(24)22-25/h4-11,15,18-19,25H,1-3,12H2,(H,22,24)/t15-,18-,19-/m1/s1
InChIKeyRQJXVUGJPKZGON-ATZDWAIDSA-N
XLogP3.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
(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
(2R,3aR,6aR)-N-hydroxy-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 10472196
(1S,4aR,8aR)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxamide
CID 11166804
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
benzyl N-[6-[[(3aR,6aR)-2-(hydroxycarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]-1-chloronaphthalen-2-yl]carbamate
CID 58751633
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
1-(4-cyanophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 75110467
(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
CID 59663821
methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
CID 58584473
(2S,3aR,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 124743603

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of (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) is (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is O=C(NO)[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is RQJXVUGJPKZGON-ATZDWAIDSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c21-16-8-4-13(5-9-16)14-6-10-17(11-7-14)28(26,27)23-18-3-1-2-15(18)12-19(23)20(24)22-25/h4-11,15,18-19,25H,1-3,12H2,(H,22,24)/t15-,18-,19-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.44, 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-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 58751645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).