N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide

C23H17N5O6S — CID 58874521

IUPACN-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(C(=O)NS(=O)(=O)c2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N5O6S/c29-22(17-9-10-20(21(14-17)28(31)32)27-12-11-24-15-27)25-18-6-4-5-16(13-18)23(30)26-35(33,34)19-7-2-1-3-8-19/h1-15H,(H,25,29)(H,26,30)
InChIKeyGDVOPQZELCNDJH-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.15
Rot. Bonds7

About N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide

N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 58874521) has the molecular formula C23H17N5O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID58874521
Molecular FormulaC23H17N5O6S
Molecular Weight491.49 g/mol
Exact Mass491.09
IUPAC NameN-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1cccc(C(=O)NS(=O)(=O)c2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H17N5O6S/c29-22(17-9-10-20(21(14-17)28(31)32)27-12-11-24-15-27)25-18-6-4-5-16(13-18)23(30)26-35(33,34)19-7-2-1-3-8-19/h1-15H,(H,25,29)(H,26,30)
InChIKeyGDVOPQZELCNDJH-UHFFFAOYSA-N
XLogP3.15
TPSA153.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55581027
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide (CID 58874521) is N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide is O=C(Nc1cccc(C(=O)NS(=O)(=O)c2ccccc2)c1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is GDVOPQZELCNDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O6S/c29-22(17-9-10-20(21(14-17)28(31)32)27-12-11-24-15-27)25-18-6-4-5-16(13-18)23(30)26-35(33,34)19-7-2-1-3-8-19/h1-15H,(H,25,29)(H,26,30).
What are the key properties of N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide?
N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 491.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 58874521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).