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

C20H22ClN3O5S — CID 155564664

IUPAC(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCO)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O5S/c21-14-4-2-13(3-5-14)19-17(20(27)23-10-1-11-25)12-18(26)24(19)15-6-8-16(9-7-15)30(22,28)29/h2-9,17,19,25H,1,10-12H2,(H,23,27)(H2,22,28,29)/t17-,19+/m0/s1
InChIKeyHEHPEFQHZKOOLK-PKOBYXMFSA-N
MW451.93 g/mol
LogP1.58
Rot. Bonds7

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

(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (PubChem CID 155564664) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
PubChem CID155564664
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Name(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCO)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3O5S/c21-14-4-2-13(3-5-14)19-17(20(27)23-10-1-11-25)12-18(26)24(19)15-6-8-16(9-7-15)30(22,28)29/h2-9,17,19,25H,1,10-12H2,(H,23,27)(H2,22,28,29)/t17-,19+/m0/s1
InChIKeyHEHPEFQHZKOOLK-PKOBYXMFSA-N
XLogP1.58
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 51.58
H-Bond Donors ≤ 53
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)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide (CID 155564664) is (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCO)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is HEHPEFQHZKOOLK-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c21-14-4-2-13(3-5-14)19-17(20(27)23-10-1-11-25)12-18(26)24(19)15-6-8-16(9-7-15)30(22,28)29/h2-9,17,19,25H,1,10-12H2,(H,23,27)(H2,22,28,29)/t17-,19+/m0/s1.
What are the key properties of (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide?
(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 451.93 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155564664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).