N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide

C21H21ClN4O7S — CID 25049612

IUPACN-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C21H21ClN4O7S/c1-3-12(2)24(20(28)13-4-9-16(22)17(10-13)26(30)31)18-11-19(27)25(21(18)29)14-5-7-15(8-6-14)34(23,32)33/h4-10,12,18H,3,11H2,1-2H3,(H2,23,32,33)
InChIKeyNADVHWOEHHDUGQ-UHFFFAOYSA-N
MW508.94 g/mol
LogP2.47
Rot. Bonds7

About N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide

N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 25049612) has the molecular formula C21H21ClN4O7S and a molecular weight of 508.94 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID25049612
Molecular FormulaC21H21ClN4O7S
Molecular Weight508.94 g/mol
Exact Mass508.08
IUPAC NameN-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C21H21ClN4O7S/c1-3-12(2)24(20(28)13-4-9-16(22)17(10-13)26(30)31)18-11-19(27)25(21(18)29)14-5-7-15(8-6-14)34(23,32)33/h4-10,12,18H,3,11H2,1-2H3,(H2,23,32,33)
InChIKeyNADVHWOEHHDUGQ-UHFFFAOYSA-N
XLogP2.47
TPSA160.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23803417
4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 25043373
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(1-phenylethyl)benzamide
CID 23803404
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-nitrobenzamide
CID 23944538
4-chloro-N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 23888386
N-butan-2-yl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 25042115
4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23916406
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860639
4-chloro-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 23972404
4-chloro-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 23860640
methyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23888391
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-[2-(3-chlorophenyl)ethyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774325

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide (CID 25049612) is N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide is CCC(C)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is NADVHWOEHHDUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O7S/c1-3-12(2)24(20(28)13-4-9-16(22)17(10-13)26(30)31)18-11-19(27)25(21(18)29)14-5-7-15(8-6-14)34(23,32)33/h4-10,12,18H,3,11H2,1-2H3,(H2,23,32,33).
What are the key properties of N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide?
N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 508.94 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 25049612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).