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

C22H21N3O4S2 — CID 50798646

IUPAC3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)n2o1
InChIInChI=1S/C22H21N3O4S2/c1-14-8-9-18(10-15(14)2)31(27,28)24-19-6-4-5-7-20(19)30-13-17-12-22(26)25-21(23-17)11-16(3)29-25/h4-12,24H,13H2,1-3H3
InChIKeyKMDFJKONHWXAOZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.31
Rot. Bonds6

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

3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide (PubChem CID 50798646) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
PubChem CID50798646
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
SMILESCc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)n2o1
InChIInChI=1S/C22H21N3O4S2/c1-14-8-9-18(10-15(14)2)31(27,28)24-19-6-4-5-7-20(19)30-13-17-12-22(26)25-21(23-17)11-16(3)29-25/h4-12,24H,13H2,1-3H3
InChIKeyKMDFJKONHWXAOZ-UHFFFAOYSA-N
XLogP4.31
TPSA93.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide
CID 20939305
4-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336506
4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336512
(2R)-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-2-(4-methylphenoxy)propanamide
CID 51692094
3-chloro-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
CID 46336515
N-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 46331843
3,4-dimethyl-N-(2-prop-2-enylsulfanylphenyl)benzenesulfonamide
CID 8823884
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
5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 46336335
N-[2-(chloromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 65030743
3,4-dimethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]benzenesulfonamide
CID 17444518
1-(2,3-dimethylphenyl)-3-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]urea
CID 46349412

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide (CID 50798646) is 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide is Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)n2o1.
What is the InChIKey of 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
The InChIKey is KMDFJKONHWXAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-14-8-9-18(10-15(14)2)31(27,28)24-19-6-4-5-7-20(19)30-13-17-12-22(26)25-21(23-17)11-16(3)29-25/h4-12,24H,13H2,1-3H3.
What are the key properties of 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide?
3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 50798646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).