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

C20H18N3O2S- — CID 163777105

IUPAC[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide
SMILESC#C/C=C(\c1ccccc1)c1ccc2nc([NH-])n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H18N3O2S/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,(H-,21,22)/q-1/b17-8+
InChIKeyMLKMYUMPXMCMHA-CAOOACKPSA-N
MW364.45 g/mol
LogP4.37
Rot. Bonds4

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

[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide (PubChem CID 163777105) has the molecular formula C20H18N3O2S- and a molecular weight of 364.45 g/mol. Its IUPAC name is [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide.

Molecular Properties

Compound Name[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide
PubChem CID163777105
Molecular FormulaC20H18N3O2S-
Molecular Weight364.45 g/mol
Exact Mass364.11
IUPAC Name[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide
SMILESC#C/C=C(\c1ccccc1)c1ccc2nc([NH-])n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H18N3O2S/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,(H-,21,22)/q-1/b17-8+
InChIKeyMLKMYUMPXMCMHA-CAOOACKPSA-N
XLogP4.37
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-yl]azanide?
The IUPAC name of [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide (CID 163777105) is [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide.
What is the SMILES notation for [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide?
The canonical SMILES for [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide is C#C/C=C(\c1ccccc1)c1ccc2nc([NH-])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-yl]azanide?
The InChIKey is MLKMYUMPXMCMHA-CAOOACKPSA-N. The full InChI is InChI=1S/C20H18N3O2S/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,(H-,21,22)/q-1/b17-8+.
What are the key properties of [6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide?
[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide has a molecular weight of 364.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-yl]azanide is sourced from PubChem (CID 163777105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).