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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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).