4-(2-benzylbenzimidazol-1-yl)sulfonylaniline

C20H17N3O2S — CID 23822189

IUPAC4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O2S/c21-16-10-12-17(13-11-16)26(24,25)23-19-9-5-4-8-18(19)22-20(23)14-15-6-2-1-3-7-15/h1-13H,14,21H2
InChIKeyBNNRBLOYOTVAPL-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.45
Rot. Bonds4

About 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline

4-(2-benzylbenzimidazol-1-yl)sulfonylaniline (PubChem CID 23822189) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
PubChem CID23822189
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
SMILESNc1ccc(S(=O)(=O)n2c(Cc3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C20H17N3O2S/c21-16-10-12-17(13-11-16)26(24,25)23-19-9-5-4-8-18(19)22-20(23)14-15-6-2-1-3-7-15/h1-13H,14,21H2
InChIKeyBNNRBLOYOTVAPL-UHFFFAOYSA-N
XLogP3.45
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-1-(4-chlorophenyl)sulfonylbenzimidazole
CID 610174
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2-benzyl-1-piperidin-1-ylsulfonylbenzimidazole
CID 1302040
4-(2-benzylbenzimidazol-1-yl)sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 71476451
3-(2-benzylbenzimidazol-1-yl)-2-oxopropanoic acid
CID 22464938
4-[(1-tert-butylbenzimidazol-2-yl)methyl]aniline
CID 43142702
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 82024733
2-[2-[1-(benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
1-(benzenesulfonyl)-2-methylbenzimidazole
CID 3468368
1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole
CID 141108102
1-(4-fluorophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
CID 2754453
4-[[1-(4-chlorophenyl)sulfonylbenzimidazol-2-yl]methyl]morpholine
CID 43813836

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline?
The IUPAC name of 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline (CID 23822189) is 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline.
What is the SMILES notation for 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline?
The canonical SMILES for 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline is Nc1ccc(S(=O)(=O)n2c(Cc3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline?
The InChIKey is BNNRBLOYOTVAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c21-16-10-12-17(13-11-16)26(24,25)23-19-9-5-4-8-18(19)22-20(23)14-15-6-2-1-3-7-15/h1-13H,14,21H2.
What are the key properties of 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline?
4-(2-benzylbenzimidazol-1-yl)sulfonylaniline has a molecular weight of 363.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylbenzimidazol-1-yl)sulfonylaniline is sourced from PubChem (CID 23822189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).