4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide

C17H18BrN5O4S — CID 34479337

IUPAC4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C17H18BrN5O4S/c1-22-8-11(18)7-14(22)17(25)21-20-16(24)9-23-13-6-4-3-5-12(13)19-15(23)10-28(2,26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyLZNSQWNELZKNNN-UHFFFAOYSA-N
MW468.33 g/mol
LogP1.14
Rot. Bonds5

About 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide (PubChem CID 34479337) has the molecular formula C17H18BrN5O4S and a molecular weight of 468.33 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide
PubChem CID34479337
Molecular FormulaC17H18BrN5O4S
Molecular Weight468.33 g/mol
Exact Mass467.03
IUPAC Name4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C17H18BrN5O4S/c1-22-8-11(18)7-14(22)17(25)21-20-16(24)9-23-13-6-4-3-5-12(13)19-15(23)10-28(2,26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyLZNSQWNELZKNNN-UHFFFAOYSA-N
XLogP1.14
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 25334769
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CID 52572499
N-methyl-2-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 30889361
N-(1-methylpyrazol-3-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 35747603
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
N-(2-methoxyphenyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 17426644
N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 39601951
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 25341834
N-(furan-2-ylmethyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34317292
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30889458
N-[1-(aminomethyl)cyclopentyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119567768
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide (CID 34479337) is 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNC(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.
What is the InChIKey of 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide?
The InChIKey is LZNSQWNELZKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O4S/c1-22-8-11(18)7-14(22)17(25)21-20-16(24)9-23-13-6-4-3-5-12(13)19-15(23)10-28(2,26)27/h3-8H,9-10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide has a molecular weight of 468.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 34479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).