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

C22H16ClF2N3O2S — CID 35397469

IUPACN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C22H16ClF2N3O2S/c1-27-17-10-16(26-21(29)20-14(24)4-3-5-15(20)25)19(11-18(17)28(2)22(27)30)31-13-8-6-12(23)7-9-13/h3-11H,1-2H3,(H,26,29)
InChIKeyYBMDVXIGDAUUBS-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.21
Rot. Bonds4

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

N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide (PubChem CID 35397469) has the molecular formula C22H16ClF2N3O2S and a molecular weight of 459.91 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
PubChem CID35397469
Molecular FormulaC22H16ClF2N3O2S
Molecular Weight459.91 g/mol
Exact Mass459.06
IUPAC NameN-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3c(F)cccc3F)cc21
InChIInChI=1S/C22H16ClF2N3O2S/c1-27-17-10-16(26-21(29)20-14(24)4-3-5-15(20)25)19(11-18(17)28(2)22(27)30)31-13-8-6-12(23)7-9-13/h3-11H,1-2H3,(H,26,29)
InChIKeyYBMDVXIGDAUUBS-UHFFFAOYSA-N
XLogP5.21
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.21
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-oxobenzimidazol-5-yl]-4-fluorobenzamide
CID 35397467
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]-2,6-difluorobenzamide?
The IUPAC name of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide (CID 35397469) is N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide is Cn1c(=O)n(C)c2cc(Sc3ccc(Cl)cc3)c(NC(=O)c3c(F)cccc3F)cc21.
What is the InChIKey of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
The InChIKey is YBMDVXIGDAUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2S/c1-27-17-10-16(26-21(29)20-14(24)4-3-5-15(20)25)19(11-18(17)28(2)22(27)30)31-13-8-6-12(23)7-9-13/h3-11H,1-2H3,(H,26,29).
What are the key properties of N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide?
N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]-2,6-difluorobenzamide has a molecular weight of 459.91 g/mol, XLogP of 5.21, 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]-2,6-difluorobenzamide is sourced from PubChem (CID 35397469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).