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

C22H19ClN3O3S2+ — CID 6381352

IUPAC2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-15-11-12-16(13-18(15)23)24-21(27)14-30-22-25-19-9-5-6-10-20(19)26(22)31(28,29)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,27)/p+1
InChIKeyBBQBSEZOQKYOFJ-UHFFFAOYSA-O
MW473.00 g/mol
LogP4.39
Rot. Bonds6

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

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 6381352) has the molecular formula C22H19ClN3O3S2+ and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID6381352
Molecular FormulaC22H19ClN3O3S2+
Molecular Weight473.00 g/mol
Exact Mass472.06
IUPAC Name2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C22H18ClN3O3S2/c1-15-11-12-16(13-18(15)23)24-21(27)14-30-22-25-19-9-5-6-10-20(19)26(22)31(28,29)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,27)/p+1
InChIKeyBBQBSEZOQKYOFJ-UHFFFAOYSA-O
XLogP4.39
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 6382477
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 6376876
2-[(3-benzyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(4-bromo-3-methylphenyl)acetamide
CID 4558162
2-(2-aminophenyl)sulfanyl-N-(3-chloro-4-methylphenyl)acetamide
CID 6486794
3-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 17310097
N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 19060707
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
N-(3-chloro-4-methylphenyl)-2-[(5-methyl-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetamide
CID 30595813
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 4546563
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 40833169

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide (CID 6381352) is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2[nH]c3ccccc3[n+]2S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is BBQBSEZOQKYOFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-15-11-12-16(13-18(15)23)24-21(27)14-30-22-25-19-9-5-6-10-20(19)26(22)31(28,29)17-7-3-2-4-8-17/h2-13H,14H2,1H3,(H,24,27)/p+1.
What are the key properties of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 473.00 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 6381352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).