2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid

C17H13BrN4O5S — CID 25324997

IUPAC2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NNC(=O)c2cncn2-c2ccccc2)ccc1Br
InChIInChI=1S/C17H13BrN4O5S/c18-14-7-6-12(8-13(14)17(24)25)28(26,27)21-20-16(23)15-9-19-10-22(15)11-4-2-1-3-5-11/h1-10,21H,(H,20,23)(H,24,25)
InChIKeyVBMBYULCBPNEFJ-UHFFFAOYSA-N
MW465.29 g/mol
LogP1.96
Rot. Bonds6

About 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid

2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid (PubChem CID 25324997) has the molecular formula C17H13BrN4O5S and a molecular weight of 465.29 g/mol. Its IUPAC name is 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid
PubChem CID25324997
Molecular FormulaC17H13BrN4O5S
Molecular Weight465.29 g/mol
Exact Mass463.98
IUPAC Name2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NNC(=O)c2cncn2-c2ccccc2)ccc1Br
InChIInChI=1S/C17H13BrN4O5S/c18-14-7-6-12(8-13(14)17(24)25)28(26,27)21-20-16(23)15-9-19-10-22(15)11-4-2-1-3-5-11/h1-10,21H,(H,20,23)(H,24,25)
InChIKeyVBMBYULCBPNEFJ-UHFFFAOYSA-N
XLogP1.96
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N'-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)imidazole-4-carbohydrazide
CID 17433853
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
1-(cyclopropylmethyl)-3-[(3-phenylimidazole-4-carbonyl)amino]urea
CID 71898793
3-phenyl-N-phenylmethoxyimidazole-4-carboxamide
CID 17426431
N-(3-methylphenyl)-3-phenylimidazole-4-carboxamide
CID 27166887
N'-(4-chloro-2-methoxybenzoyl)-3-phenylimidazole-4-carbohydrazide
CID 31957371
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
N'-(4-ethylbenzoyl)-3-phenylimidazole-4-carbohydrazide
CID 30507763
3-phenyl-N'-[3-(trifluoromethyl)phenyl]imidazole-4-carbohydrazide
CID 71902463
N'-(1,3-benzodioxole-5-carbonyl)-3-phenylimidazole-4-carbohydrazide
CID 17473757
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
methyl (2S)-2-[(3-phenylimidazole-4-carbonyl)amino]propanoate
CID 87040197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid (CID 25324997) is 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)NNC(=O)c2cncn2-c2ccccc2)ccc1Br.
What is the InChIKey of 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid?
The InChIKey is VBMBYULCBPNEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O5S/c18-14-7-6-12(8-13(14)17(24)25)28(26,27)21-20-16(23)15-9-19-10-22(15)11-4-2-1-3-5-11/h1-10,21H,(H,20,23)(H,24,25).
What are the key properties of 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid?
2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid has a molecular weight of 465.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(3-phenylimidazole-4-carbonyl)amino]sulfamoyl]benzoic acid is sourced from PubChem (CID 25324997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).