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

C14H17BrN2O4S — CID 58751635

IUPAC(2R,3aR,6aR)-1-(4-bromophenyl)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(Br)cc1
InChIInChI=1S/C14H17BrN2O4S/c15-10-4-6-11(7-5-10)22(20,21)17-12-3-1-2-9(12)8-13(17)14(18)16-19/h4-7,9,12-13,19H,1-3,8H2,(H,16,18)/t9-,12-,13-/m1/s1
InChIKeyNYYJBHDDRHRYJI-OASPWFOLSA-N
MW389.27 g/mol
LogP1.89
Rot. Bonds3

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

(2R,3aR,6aR)-1-(4-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (PubChem CID 58751635) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-(4-bromophenyl)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-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
PubChem CID58751635
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Name(2R,3aR,6aR)-1-(4-bromophenyl)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(Br)cc1
InChIInChI=1S/C14H17BrN2O4S/c15-10-4-6-11(7-5-10)22(20,21)17-12-3-1-2-9(12)8-13(17)14(18)16-19/h4-7,9,12-13,19H,1-3,8H2,(H,16,18)/t9-,12-,13-/m1/s1
InChIKeyNYYJBHDDRHRYJI-OASPWFOLSA-N
XLogP1.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-(4-bromophenyl)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-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide (CID 58751635) is (2R,3aR,6aR)-1-(4-bromophenyl)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-bromophenyl)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-bromophenyl)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(Br)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-(4-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is NYYJBHDDRHRYJI-OASPWFOLSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c15-10-4-6-11(7-5-10)22(20,21)17-12-3-1-2-9(12)8-13(17)14(18)16-19/h4-7,9,12-13,19H,1-3,8H2,(H,16,18)/t9-,12-,13-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-(4-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide?
(2R,3aR,6aR)-1-(4-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 389.27 g/mol, XLogP of 1.89, 3 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-bromophenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 58751635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).