N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide

C15H15BrN4O3S — CID 127027140

IUPACN'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIInChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3
InChIKeyIBTSBINVCURTLM-UHFFFAOYSA-N
MW411.28 g/mol
LogP1.94
Rot. Bonds4

About N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide

N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide (PubChem CID 127027140) has the molecular formula C15H15BrN4O3S and a molecular weight of 411.28 g/mol. Its IUPAC name is N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide.

Molecular Properties

Compound NameN'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide
PubChem CID127027140
Molecular FormulaC15H15BrN4O3S
Molecular Weight411.28 g/mol
Exact Mass410.00
IUPAC NameN'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIInChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3
InChIKeyIBTSBINVCURTLM-UHFFFAOYSA-N
XLogP1.94
TPSA85.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-bromophenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonohydrazide
CID 127027138
1,3-dimethyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 1242526
N-(4-bromophenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2133825
N-(4-bromo-2-fluorophenyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 8777078
N-(4-bromo-2-fluorophenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 17252059
N-(3-Bromophenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 7455472
N-(4-bromophenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 17252076
N-(4-Bromophenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 24319604
N-(4-Bromo-3-methylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 27042004
N-(4-Bromo-3-methylphenyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 53043698
N-(4-bromophenyl)-1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 53092125
6-bromo-N-(2,4-difluorophenyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 71867316

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide?
The IUPAC name of N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide (CID 127027140) is N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide.
What is the SMILES notation for N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide?
The canonical SMILES for N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide is Cn1c(=O)n(C)c2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21.
What is the InChIKey of N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide?
The InChIKey is IBTSBINVCURTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3S/c1-19-13-8-7-12(9-14(13)20(2)15(19)21)24(22,23)18-17-11-5-3-10(16)4-6-11/h3-9,17-18H,1-2H3.
What are the key properties of N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide?
N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide has a molecular weight of 411.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromophenyl)-1,3-dimethyl-2-oxobenzimidazole-5-sulfonohydrazide is sourced from PubChem (CID 127027140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).