2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate

C21H22ClN3O6S — CID 155555084

IUPAC2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-13(26)31-11-10-24-21(28)18-12-19(27)25(20(18)14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)32(23,29)30/h2-9,18,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t18-,20+/m0/s1
InChIKeyOPUSYVWGYWIQQV-AZUAARDMSA-N
MW479.94 g/mol
LogP1.76
Rot. Bonds7

About 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate

2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate (PubChem CID 155555084) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate
PubChem CID155555084
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-13(26)31-11-10-24-21(28)18-12-19(27)25(20(18)14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)32(23,29)30/h2-9,18,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t18-,20+/m0/s1
InChIKeyOPUSYVWGYWIQQV-AZUAARDMSA-N
XLogP1.76
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155518447
(2S,3S)-2-(4-chlorophenyl)-N-(2-hydroxyethyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155538083
(2S,3S)-2-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155542691
2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 155552113
3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 155563623
(2S,3S)-2-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155564664
(2S,3S)-2-(4-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155566378
(2S,3S)-2-(4-chlorophenyl)-5-oxo-N-(3-pyrrolidin-1-ylpropyl)-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155566755
methyl 3-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]propanoate
CID 155569151
2-(4-chlorophenyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide
CID 1164400
2-(4-chlorophenyl)-N-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)acetamide
CID 3945324
N-(4-chlorobenzyl)-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 17585693

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate?
The IUPAC name of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate (CID 155555084) is 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate?
The canonical SMILES for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate is CC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate?
The InChIKey is OPUSYVWGYWIQQV-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-13(26)31-11-10-24-21(28)18-12-19(27)25(20(18)14-2-4-15(22)5-3-14)16-6-8-17(9-7-16)32(23,29)30/h2-9,18,20H,10-12H2,1H3,(H,24,28)(H2,23,29,30)/t18-,20+/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate?
2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate has a molecular weight of 479.94 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-(4-chlorophenyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carbonyl]amino]ethyl acetate is sourced from PubChem (CID 155555084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).