4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide

C20H16ClN3O4S2 — CID 20939305

IUPAC4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2o1
InChIInChI=1S/C20H16ClN3O4S2/c1-13-10-19-22-15(11-20(25)24(19)28-13)12-29-18-5-3-2-4-17(18)23-30(26,27)16-8-6-14(21)7-9-16/h2-11,23H,12H2,1H3
InChIKeyNCZNAUOHLCADTC-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.34
Rot. Bonds6

About 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide

4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 20939305) has the molecular formula C20H16ClN3O4S2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
PubChem CID20939305
Molecular FormulaC20H16ClN3O4S2
Molecular Weight461.95 g/mol
Exact Mass461.03
IUPAC Name4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2o1
InChIInChI=1S/C20H16ClN3O4S2/c1-13-10-19-22-15(11-20(25)24(19)28-13)12-29-18-5-3-2-4-17(18)23-30(26,27)16-8-6-14(21)7-9-16/h2-11,23H,12H2,1H3
InChIKeyNCZNAUOHLCADTC-UHFFFAOYSA-N
XLogP4.34
TPSA93.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 50798646
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336506
3-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336515
1-(3-chloro-4-fluorophenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]urea
CID 50798666
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 46331843
3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336510
2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]benzoic acid
CID 6620102
5-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 50745349
5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 20939168
1-(3-chloro-2-methylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
CID 46349421
N-[2-(4-chlorophenyl)sulfanylphenyl]-4-methylbenzenesulfonamide
CID 22202175
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100732919

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide (CID 20939305) is 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide is Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2o1.
What is the InChIKey of 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is NCZNAUOHLCADTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S2/c1-13-10-19-22-15(11-20(25)24(19)28-13)12-29-18-5-3-2-4-17(18)23-30(26,27)16-8-6-14(21)7-9-16/h2-11,23H,12H2,1H3.
What are the key properties of 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 461.95 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 20939305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).