[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate

C18H15F2N3O4S — CID 18207926

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C18H15F2N3O4S/c19-18(20)23-15-4-2-1-3-14(15)22-16(23)11-27-17(24)10-7-12-5-8-13(9-6-12)28(21,25)26/h1-10,18H,11H2,(H2,21,25,26)/b10-7+
InChIKeyCKNYAFUSXGNWIK-JXMROGBWSA-N
MW407.40 g/mol
LogP2.84
Rot. Bonds6

About [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate (PubChem CID 18207926) has the molecular formula C18H15F2N3O4S and a molecular weight of 407.40 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate
PubChem CID18207926
Molecular FormulaC18H15F2N3O4S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate
SMILESNS(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1
InChIInChI=1S/C18H15F2N3O4S/c19-18(20)23-15-4-2-1-3-14(15)22-16(23)11-27-17(24)10-7-12-5-8-13(9-6-12)28(21,25)26/h1-10,18H,11H2,(H2,21,25,26)/b10-7+
InChIKeyCKNYAFUSXGNWIK-JXMROGBWSA-N
XLogP2.84
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.84
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

[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-quinoxalin-2-ylprop-2-enoate
CID 16625271
[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 16624637
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 16625230
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16625051
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-methylpyrazole-4-carboxylate
CID 16625572
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 16624713
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16624884
[1-(difluoromethyl)benzimidazol-2-yl]methyl 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 75402600
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16569411
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 16624269

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate (CID 18207926) is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate is NS(=O)(=O)c1ccc(/C=C/C(=O)OCc2nc3ccccc3n2C(F)F)cc1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate?
The InChIKey is CKNYAFUSXGNWIK-JXMROGBWSA-N. The full InChI is InChI=1S/C18H15F2N3O4S/c19-18(20)23-15-4-2-1-3-14(15)22-16(23)11-27-17(24)10-7-12-5-8-13(9-6-12)28(21,25)26/h1-10,18H,11H2,(H2,21,25,26)/b10-7+.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate has a molecular weight of 407.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(4-sulfamoylphenyl)prop-2-enoate is sourced from PubChem (CID 18207926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).