6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

C20H19N3O2S — CID 6479373

IUPAC6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESC#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H19N3O2S/c1-4-8-17(15-9-6-5-7-10-15)16-11-12-18-19(13-16)23(20(21)22-18)26(24,25)14(2)3/h1,5-14H,2-3H3,(H2,21,22)/b17-8+
InChIKeyHWYZUVMLNSBBOR-CAOOACKPSA-N
MW365.46 g/mol
LogP3.27
Rot. Bonds4

About 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine

6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (PubChem CID 6479373) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
PubChem CID6479373
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
SMILESC#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H19N3O2S/c1-4-8-17(15-9-6-5-7-10-15)16-11-12-18-19(13-16)23(20(21)22-18)26(24,25)14(2)3/h1,5-14H,2-3H3,(H2,21,22)/b17-8+
InChIKeyHWYZUVMLNSBBOR-CAOOACKPSA-N
XLogP3.27
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
Enviroxime
CID 5748733
Enviradene
CID 6435398
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
Zinviroxime
CID 5361910
1-(4-Fluorophenyl)sulfonyl-5,6-dimethylbenzimidazole
CID 755179
6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 9827020
6-[5-phenyl-2-[2-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10436869
6-[2-tert-butyl-5-(2,4-difluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 11157370
6-[2-ethyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine;methanesulfonic acid
CID 11203237
6-(5-Phenyl-2-piperidin-4-yl-3H-imidazol-4-yl)-1-(propane-2-sulfonyl)-1H-benzoimidazol-2-ylamine
CID 11225063
6-[5-(4-Fluoro-phenyl)-3-methyl-3H-imidazol-4-yl]-1-(propane-2-sulfonyl)-1H-benzoimidazol-2-ylamine
CID 11281388

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The IUPAC name of 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine (CID 6479373) is 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine.
What is the SMILES notation for 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The canonical SMILES for 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is C#C/C=C(\c1ccccc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
The InChIKey is HWYZUVMLNSBBOR-CAOOACKPSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-4-8-17(15-9-6-5-7-10-15)16-11-12-18-19(13-16)23(20(21)22-18)26(24,25)14(2)3/h1,5-14H,2-3H3,(H2,21,22)/b17-8+.
What are the key properties of 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine?
6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine has a molecular weight of 365.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine is sourced from PubChem (CID 6479373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).