(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one

C20H20FN3O3S — CID 70272387

IUPAC(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C(/c1ccc(F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H20FN3O3S/c1-12(2)28(26,27)24-19-11-15(6-9-18(19)23-20(24)22)17(10-13(3)25)14-4-7-16(21)8-5-14/h4-12H,1-3H3,(H2,22,23)/b17-10-
InChIKeyVZBPAPOYVBRHIL-YVLHZVERSA-N
MW401.46 g/mol
LogP3.36
Rot. Bonds5

About (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one

(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one (PubChem CID 70272387) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
PubChem CID70272387
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C(/c1ccc(F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C20H20FN3O3S/c1-12(2)28(26,27)24-19-11-15(6-9-18(19)23-20(24)22)17(10-13(3)25)14-4-7-16(21)8-5-14/h4-12H,1-3H3,(H2,22,23)/b17-10-
InChIKeyVZBPAPOYVBRHIL-YVLHZVERSA-N
XLogP3.36
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)-(4-fluorophenyl)methanone
CID 10522586
(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-(3-fluorophenyl)methanone
CID 515243
ethyl 3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 54413341
cyclopropylmethyl (E)-3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-phenylprop-2-enoate
CID 13286506
1-propan-2-ylsulfonyl-6-[(E)-1-[3-(trifluoromethyl)phenyl]but-1-en-3-ynyl]benzimidazol-2-amine
CID 6479384
5-methyl-6-[(Z)-1-phenylprop-1-enyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 163798643
3-(2-amino-3-propylsulfonylbenzimidazol-5-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
CID 4713298
5-fluoro-6-[(Z)-1-phenylbut-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 102331376
N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-2,3-difluoro-N-methylbenzamide
CID 100940849
3-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-N-methylprop-2-ynamide
CID 10639415
2-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-2-phenylacetamide
CID 510470

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one?
The IUPAC name of (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one (CID 70272387) is (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one is CC(=O)/C=C(/c1ccc(F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one?
The InChIKey is VZBPAPOYVBRHIL-YVLHZVERSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-12(2)28(26,27)24-19-11-15(6-9-18(19)23-20(24)22)17(10-13(3)25)14-4-7-16(21)8-5-14/h4-12H,1-3H3,(H2,22,23)/b17-10-.
What are the key properties of (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one?
(Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one has a molecular weight of 401.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-4-(4-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 70272387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).