(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

C24H29ClN4O4S — CID 155566755

IUPAC(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN4O4S/c25-18-6-4-17(5-7-18)23-21(24(31)27-12-3-15-28-13-1-2-14-28)16-22(30)29(23)19-8-10-20(11-9-19)34(26,32)33/h4-11,21,23H,1-3,12-16H2,(H,27,31)(H2,26,32,33)/t21-,23+/m0/s1
InChIKeyKZFHHLGLHNFERJ-JTHBVZDNSA-N
MW505.04 g/mol
LogP2.68
Rot. Bonds8

About (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide

(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (PubChem CID 155566755) has the molecular formula C24H29ClN4O4S and a molecular weight of 505.04 g/mol. Its IUPAC name is (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
PubChem CID155566755
Molecular FormulaC24H29ClN4O4S
Molecular Weight505.04 g/mol
Exact Mass504.16
IUPAC Name(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN4O4S/c25-18-6-4-17(5-7-18)23-21(24(31)27-12-3-15-28-13-1-2-14-28)16-22(30)29(23)19-8-10-20(11-9-19)34(26,32)33/h4-11,21,23H,1-3,12-16H2,(H,27,31)(H2,26,32,33)/t21-,23+/m0/s1
InChIKeyKZFHHLGLHNFERJ-JTHBVZDNSA-N
XLogP2.68
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (CID 155566755) is (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCCC3)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is KZFHHLGLHNFERJ-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H29ClN4O4S/c25-18-6-4-17(5-7-18)23-21(24(31)27-12-3-15-28-13-1-2-14-28)16-22(30)29(23)19-8-10-20(11-9-19)34(26,32)33/h4-11,21,23H,1-3,12-16H2,(H,27,31)(H2,26,32,33)/t21-,23+/m0/s1.
What are the key properties of (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 505.04 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155566755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).