1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine

C21H18F3N3O2S — CID 6479384

IUPAC1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
SMILESC#C/C=C(\c1cccc(C(F)(F)F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C21H18F3N3O2S/c1-4-6-17(14-7-5-8-16(11-14)21(22,23)24)15-9-10-18-19(12-15)27(20(25)26-18)30(28,29)13(2)3/h1,5-13H,2-3H3,(H2,25,26)/b17-6+
InChIKeyBVHAUFWVAAAUTR-UBKPWBPPSA-N
MW433.46 g/mol
LogP4.29
Rot. Bonds4

About 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine

1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine (PubChem CID 6479384) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
PubChem CID6479384
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
SMILESC#C/C=C(\c1cccc(C(F)(F)F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C21H18F3N3O2S/c1-4-6-17(14-7-5-8-16(11-14)21(22,23)24)15-9-10-18-19(12-15)27(20(25)26-18)30(28,29)13(2)3/h1,5-13H,2-3H3,(H2,25,26)/b17-6+
InChIKeyBVHAUFWVAAAUTR-UBKPWBPPSA-N
XLogP4.29
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.29
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

N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 141108251
5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 102331376
[6-[(E)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-yl]azanide
CID 163777105
4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(3-fluorophenyl)but-3-en-2-one
CID 54099417
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(3-fluorophenyl)methanone
CID 515243
(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
CID 70272387
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(4-fluorophenyl)methanone
CID 10522586
ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 54413341
1-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-1-phenylbut-3-yn-1-ol
CID 10833850
5-methyl-6-[(Z)-1-phenylprop-1-enyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 163798643
(E)-3-[2-amino-3-(benzenesulfonyl)benzimidazol-5-yl]-3-phenylprop-2-enenitrile
CID 70527963
3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-hydroxy-N-methyl-3-phenylpropanamide
CID 13286499

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine?
The IUPAC name of 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine (CID 6479384) is 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine.
What is the SMILES notation for 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine?
The canonical SMILES for 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine is C#C/C=C(\c1cccc(C(F)(F)F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine?
The InChIKey is BVHAUFWVAAAUTR-UBKPWBPPSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-4-6-17(14-7-5-8-16(11-14)21(22,23)24)15-9-10-18-19(12-15)27(20(25)26-18)30(28,29)13(2)3/h1,5-13H,2-3H3,(H2,25,26)/b17-6+.
What are the key properties of 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine?
1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine has a molecular weight of 433.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine is sourced from PubChem (CID 6479384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).