4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide

C13H12BrN5O4S — CID 18125798

IUPAC4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H12BrN5O4S/c1-19-6-7(14)4-11(19)12(20)17-18-24(22,23)8-2-3-9-10(5-8)16-13(21)15-9/h2-6,18H,1H3,(H,17,20)(H2,15,16,21)
InChIKeyNKUUAPUVBQKBER-UHFFFAOYSA-N
MW414.24 g/mol
LogP0.58
Rot. Bonds4

About 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide (PubChem CID 18125798) has the molecular formula C13H12BrN5O4S and a molecular weight of 414.24 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide
PubChem CID18125798
Molecular FormulaC13H12BrN5O4S
Molecular Weight414.24 g/mol
Exact Mass412.98
IUPAC Name4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H12BrN5O4S/c1-19-6-7(14)4-11(19)12(20)17-18-24(22,23)8-2-3-9-10(5-8)16-13(21)15-9/h2-6,18H,1H3,(H,17,20)(H2,15,16,21)
InChIKeyNKUUAPUVBQKBER-UHFFFAOYSA-N
XLogP0.58
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-(3-fluorophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 17522529
4-bromo-N'-(4-fluorophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 16234473
4-bromo-N'-(2-fluorophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 17433858
N-[2-[2-(4-bromo-1-methylpyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17544105
4-bromo-N'-[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]-1-methylpyrrole-2-carbohydrazide
CID 24533048
4-bromo-N-(2-fluoro-5-sulfamoylphenyl)-1-methylpyrrole-2-carboxamide
CID 61130175
N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
CID 17423214
N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 17509509
N-[4-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 18092838
1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide
CID 18092858
N'-(3-bromophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 18092868
1-methyl-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpyrrole-2-carbohydrazide
CID 18092897

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide (CID 18125798) is 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide?
The InChIKey is NKUUAPUVBQKBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O4S/c1-19-6-7(14)4-11(19)12(20)17-18-24(22,23)8-2-3-9-10(5-8)16-13(21)15-9/h2-6,18H,1H3,(H,17,20)(H2,15,16,21).
What are the key properties of 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide has a molecular weight of 414.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 18125798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).