N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide

C21H14ClF2N3O3S2 — CID 46331843

IUPACN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESO=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H14ClF2N3O3S2/c22-13-5-8-20-25-14(9-21(28)27(20)11-13)12-31-19-4-2-1-3-18(19)26-32(29,30)15-6-7-16(23)17(24)10-15/h1-11,26H,12H2
InChIKeyIJYMEVHGONJQQS-UHFFFAOYSA-N
MW493.94 g/mol
LogP4.72
Rot. Bonds6

About N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide

N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide (PubChem CID 46331843) has the molecular formula C21H14ClF2N3O3S2 and a molecular weight of 493.94 g/mol. Its IUPAC name is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
PubChem CID46331843
Molecular FormulaC21H14ClF2N3O3S2
Molecular Weight493.94 g/mol
Exact Mass493.01
IUPAC NameN-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
SMILESO=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)nc2ccc(Cl)cn12
InChIInChI=1S/C21H14ClF2N3O3S2/c22-13-5-8-20-25-14(9-21(28)27(20)11-13)12-31-19-4-2-1-3-18(19)26-32(29,30)15-6-7-16(23)17(24)10-15/h1-11,26H,12H2
InChIKeyIJYMEVHGONJQQS-UHFFFAOYSA-N
XLogP4.72
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-2-ethylbutanamide
CID 46331734
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 20939305
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3-(2,5-dimethylphenyl)urea
CID 46331919
methyl 2-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331918
3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 50798646
methyl 4-[[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]carbamoylamino]benzoate
CID 46331929
1-(1,3-benzodioxol-5-yl)-3-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331936
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
7-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 78814962
1-(4-fluorophenyl)-3-[2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]urea
CID 46331968

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide (CID 46331843) is N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide is O=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)nc2ccc(Cl)cn12.
What is the InChIKey of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is IJYMEVHGONJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O3S2/c22-13-5-8-20-25-14(9-21(28)27(20)11-13)12-31-19-4-2-1-3-18(19)26-32(29,30)15-6-7-16(23)17(24)10-15/h1-11,26H,12H2.
What are the key properties of N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide?
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 493.94 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 46331843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).