(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

C17H15N3O7S — CID 39323493

IUPAC(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C17H15N3O7S/c21-16-8-11(17(22)23)10-19(16)13-4-6-15(7-5-13)28(26,27)18-12-2-1-3-14(9-12)20(24)25/h1-7,9,11,18H,8,10H2,(H,22,23)/t11-/m0/s1
InChIKeyWJJOXQMUUKXWLL-NSHDSACASA-N
MW405.39 g/mol
LogP1.83
Rot. Bonds6

About (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 39323493) has the molecular formula C17H15N3O7S and a molecular weight of 405.39 g/mol. Its IUPAC name is (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID39323493
Molecular FormulaC17H15N3O7S
Molecular Weight405.39 g/mol
Exact Mass405.06
IUPAC Name(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1
InChIInChI=1S/C17H15N3O7S/c21-16-8-11(17(22)23)10-19(16)13-4-6-15(7-5-13)28(26,27)18-12-2-1-3-14(9-12)20(24)25/h1-7,9,11,18H,8,10H2,(H,22,23)/t11-/m0/s1
InChIKeyWJJOXQMUUKXWLL-NSHDSACASA-N
XLogP1.83
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-[(4-fluoro-3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39324428
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3R)-1-(4-bromophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102934
(3S)-5-oxo-1-[4-[(5-phenylthiophen-3-yl)sulfamoyl]phenyl]pyrrolidine-3-carboxylic acid
CID 97256688
N,1-bis(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3118870
(3S)-1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 39323749
(3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 6926305
(3R)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30873940
1-(3-chloro-4-fluorophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17225383
(3S)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 25470839
1-[4-[(4-methylthiophen-3-yl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 136516882
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 39323493) is (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is WJJOXQMUUKXWLL-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O7S/c21-16-8-11(17(22)23)10-19(16)13-4-6-15(7-5-13)28(26,27)18-12-2-1-3-14(9-12)20(24)25/h1-7,9,11,18H,8,10H2,(H,22,23)/t11-/m0/s1.
What are the key properties of (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(3-nitrophenyl)sulfamoyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 39323493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).