2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide

C23H21BrN3OS+ — CID 4558162

IUPAC2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)ccc1Br
InChIInChI=1S/C23H20BrN3OS/c1-16-13-18(11-12-19(16)24)25-22(28)15-29-23-26-20-9-5-6-10-21(20)27(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,25,28)/p+1
InChIKeyOMXCAAHSDBPZHX-UHFFFAOYSA-O
MW467.41 g/mol
LogP5.31
Rot. Bonds6

About 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 4558162) has the molecular formula C23H21BrN3OS+ and a molecular weight of 467.41 g/mol. Its IUPAC name is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID4558162
Molecular FormulaC23H21BrN3OS+
Molecular Weight467.41 g/mol
Exact Mass466.06
IUPAC Name2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)ccc1Br
InChIInChI=1S/C23H20BrN3OS/c1-16-13-18(11-12-19(16)24)25-22(28)15-29-23-26-20-9-5-6-10-21(20)27(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,25,28)/p+1
InChIKeyOMXCAAHSDBPZHX-UHFFFAOYSA-O
XLogP5.31
TPSA48.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4563019
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4560480
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 5234700
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4541223
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 3969279
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3285570
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-pyridin-2-ylacetamide
CID 5036299
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4570461
N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 6381352
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4520818
2-[(E)-[[2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-5-hydroxyphenolate
CID 135632197

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide (CID 4558162) is 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)CSc2[nH]c3ccccc3[n+]2Cc2ccccc2)ccc1Br.
What is the InChIKey of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is OMXCAAHSDBPZHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20BrN3OS/c1-16-13-18(11-12-19(16)24)25-22(28)15-29-23-26-20-9-5-6-10-21(20)27(23)14-17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,25,28)/p+1.
What are the key properties of 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide?
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 467.41 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 4558162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).