1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

C19H19F2N3O3S — CID 135209900

IUPAC1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(Cc2cc(F)cc(F)c2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
InChIInChI=1S/C19H19F2N3O3S/c1-19(5-6-19)22-28(26,27)15-3-4-16-17(10-15)23(2)18(25)24(16)11-12-7-13(20)9-14(21)8-12/h3-4,7-10,22H,5-6,11H2,1-2H3
InChIKeyNYDOJHJHIFWOQJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.50
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide

1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (PubChem CID 135209900) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
PubChem CID135209900
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(Cc2cc(F)cc(F)c2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
InChIInChI=1S/C19H19F2N3O3S/c1-19(5-6-19)22-28(26,27)15-3-4-16-17(10-15)23(2)18(25)24(16)11-12-7-13(20)9-14(21)8-12/h3-4,7-10,22H,5-6,11H2,1-2H3
InChIKeyNYDOJHJHIFWOQJ-UHFFFAOYSA-N
XLogP2.50
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[(2,4-difluorophenyl)sulfamoyl]-1-(2-phenylethyl)-2,3-dihydroindol-7-yl]acetamide
CID 122179027
N,1,3,6-tetramethyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 5300967
N-(3,4-dimethylphenyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 2990488
2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
CID 28819101
N-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
CID 53092093
N-octyl-5-(phenylsulfamoyl)-2,3-dihydro-1H-indole-1-carboxamide
CID 44298731
N-[5-[(2,4-difluorophenyl)sulfamoyl]-1-[2-(4-fluorophenyl)ethyl]-2,3-dihydroindol-7-yl]acetamide
CID 122179028
N-[1-benzyl-5-[(2,4-difluorophenyl)sulfamoyl]-2,3-dihydroindol-7-yl]acetamide
CID 122179034
N-[5-[(2,4-difluorophenyl)sulfamoyl]-1-(3-phenylpropyl)-2,3-dihydroindol-7-yl]acetamide
CID 122179035
1,3-dimethyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 974153
5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
CID 1247966
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886452

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide (CID 135209900) is 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(Cc2cc(F)cc(F)c2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is NYDOJHJHIFWOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-19(5-6-19)22-28(26,27)15-3-4-16-17(10-15)23(2)18(25)24(16)11-12-7-13(20)9-14(21)8-12/h3-4,7-10,22H,5-6,11H2,1-2H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide?
1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 407.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 135209900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).