N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

C16H16FN3O3S — CID 39886481

IUPACN-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H16FN3O3S/c1-19-14-8-7-13(9-15(14)20(2)16(19)21)24(22,23)18-10-11-3-5-12(17)6-4-11/h3-9,18H,10H2,1-2H3
InChIKeyRYJDUGVQAZXMOS-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.49
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide

N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 39886481) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID39886481
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC NameN-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C16H16FN3O3S/c1-19-14-8-7-13(9-15(14)20(2)16(19)21)24(22,23)18-10-11-3-5-12(17)6-4-11/h3-9,18H,10H2,1-2H3
InChIKeyRYJDUGVQAZXMOS-UHFFFAOYSA-N
XLogP1.49
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-fluorobenzenesulfonamide
CID 110785413
ethyl 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylamino]methyl]benzoate
CID 49456162
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 46971928
1,3-dimethyl-2-oxo-N-propylbenzimidazole-5-sulfonamide
CID 3158003
N-butyl-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 49453627
N-[2-[4-(dimethylamino)phenyl]ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 52858164
3,4-dichloro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 5183211
N-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 154763658
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
N-[(4-aminophenyl)methyl]-4-fluorobenzenesulfonamide
CID 39380215
4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 90990660

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 39886481) is N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is RYJDUGVQAZXMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-19-14-8-7-13(9-15(14)20(2)16(19)21)24(22,23)18-10-11-3-5-12(17)6-4-11/h3-9,18H,10H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 349.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 39886481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).