N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide

C16H17N3O2S — CID 110869230

IUPACN-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3nc[nH]c3c2)cc1C
InChIInChI=1S/C16H17N3O2S/c1-11-4-6-14(8-12(11)2)22(20,21)19(3)13-5-7-15-16(9-13)18-10-17-15/h4-10H,1-3H3,(H,17,18)
InChIKeyKHLFXFCGRUQVJF-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.00
Rot. Bonds3

About N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide

N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide (PubChem CID 110869230) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide
PubChem CID110869230
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC NameN-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc3nc[nH]c3c2)cc1C
InChIInChI=1S/C16H17N3O2S/c1-11-4-6-14(8-12(11)2)22(20,21)19(3)13-5-7-15-16(9-13)18-10-17-15/h4-10H,1-3H3,(H,17,18)
InChIKeyKHLFXFCGRUQVJF-UHFFFAOYSA-N
XLogP3.00
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3H-benzimidazol-5-yl)-4-methoxy-N-methylbenzenesulfonamide
CID 110869229
N-(3H-benzimidazol-5-yl)-N-methyl-1,3-benzodioxole-5-sulfonamide
CID 110869241
N-(3H-benzimidazol-5-yl)-N,2,4-trimethylbenzenesulfonamide
CID 110869231
N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 68763718
N-(3H-benzimidazol-5-yl)-2-chloro-N-methylbenzenesulfonamide
CID 110869267
N-(4-aminophenyl)-N,3,4-trimethylbenzenesulfonamide
CID 28941396
3-chloro-N,4-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)benzenesulfonamide
CID 110869450
N-(3H-benzimidazol-5-yl)-N-methylacetamide
CID 110869162
N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-3H-benzimidazole-5-sulfonamide
CID 131933234
N-ethyl-N-phenyl-3H-benzimidazole-5-sulfonamide
CID 110760013
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
2-[3H-benzimidazol-5-yl(methyl)amino]-2-oxoacetic acid
CID 115141264

Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide (CID 110869230) is N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc3nc[nH]c3c2)cc1C.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide?
The InChIKey is KHLFXFCGRUQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-4-6-14(8-12(11)2)22(20,21)19(3)13-5-7-15-16(9-13)18-10-17-15/h4-10H,1-3H3,(H,17,18).
What are the key properties of N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide?
N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-N,3,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 110869230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).