N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide

C22H17ClFN3O2S — CID 35397467

IUPACN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C22H17ClFN3O2S/c1-26-18-11-17(25-21(28)13-3-7-15(24)8-4-13)20(12-19(18)27(2)22(26)29)30-16-9-5-14(23)6-10-16/h3-12H,1-2H3,(H,25,28)
InChIKeyUIBPPBMMVQFCCK-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.07
Rot. Bonds4

About N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide

N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide (PubChem CID 35397467) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
PubChem CID35397467
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(F)cc3)cc21
InChIInChI=1S/C22H17ClFN3O2S/c1-26-18-11-17(25-21(28)13-3-7-15(24)8-4-13)20(12-19(18)27(2)22(26)29)30-16-9-5-14(23)6-10-16/h3-12H,1-2H3,(H,25,28)
InChIKeyUIBPPBMMVQFCCK-UHFFFAOYSA-N
XLogP5.07
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1,3-Diethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773109
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzamide
CID 50773270
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773470
N-[6-(Benzenesulfonyl)-1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2,6-difluorobenzamide
CID 50824186
2-(2-Chlorophenyl)-N-[6-(4-fluorobenzenesulfonyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]acetamide
CID 50824193
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 35397453
N-{6-[(4-Chlorophenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-2,6-difluorobenzamide
CID 35397469
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzamide
CID 35397536
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2,6-difluorobenzamide
CID 35397544
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2-fluorobenzamide
CID 35397546
N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 35397601
N-[6-(Cyclohexylsulfanyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2,6-difluorobenzamide
CID 35397621

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide (CID 35397467) is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide is Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3ccc(F)cc3)cc21.
What is the InChIKey of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The InChIKey is UIBPPBMMVQFCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-26-18-11-17(25-21(28)13-3-7-15(24)8-4-13)20(12-19(18)27(2)22(26)29)30-16-9-5-14(23)6-10-16/h3-12H,1-2H3,(H,25,28).
What are the key properties of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide has a molecular weight of 441.92 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 35397467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).