4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C23H20N6O3S2 — CID 82309079

IUPAC4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCSc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C23H20N6O3S2/c1-14-15(2)28-32-22(14)29-34(30,31)18-11-9-17(10-12-18)25-21-19(13-24)20(26-23(27-21)33-3)16-7-5-4-6-8-16/h4-12,29H,1-3H3,(H,25,26,27)
InChIKeyCSNFJHWRJAIBNQ-UHFFFAOYSA-N
MW492.59 g/mol
LogP4.89
Rot. Bonds7

About 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 82309079) has the molecular formula C23H20N6O3S2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID82309079
Molecular FormulaC23H20N6O3S2
Molecular Weight492.59 g/mol
Exact Mass492.10
IUPAC Name4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCSc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C23H20N6O3S2/c1-14-15(2)28-32-22(14)29-34(30,31)18-11-9-17(10-12-18)25-21-19(13-24)20(26-23(27-21)33-3)16-7-5-4-6-8-16/h4-12,29H,1-3H3,(H,25,26,27)
InChIKeyCSNFJHWRJAIBNQ-UHFFFAOYSA-N
XLogP4.89
TPSA133.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
4-(4-hydroxyanilino)-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
CID 7718744
4-[[3-(benzenesulfonamido)quinoxalin-2-yl]amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 2328420
2-methylsulfanyl-4-(3-methylsulfanylanilino)-6-phenylpyrimidine-5-carbonitrile
CID 38997890
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
2-methylsulfanyl-4,6-diphenylpyrimidine-5-carbonitrile;2-methylsulfonyl-4,6-diphenylpyrimidine-5-carbonitrile
CID 159089676
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 5344
2-N,6-N-bis[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4119855
4-amino-2-anilino-5-cyano-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 118710641
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
4-amino-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide;3-phenyldiazenylpyridine-2,6-diamine
CID 56843144

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 82309079) is 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is CSc1nc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is CSNFJHWRJAIBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S2/c1-14-15(2)28-32-22(14)29-34(30,31)18-11-9-17(10-12-18)25-21-19(13-24)20(26-23(27-21)33-3)16-7-5-4-6-8-16/h4-12,29H,1-3H3,(H,25,26,27).
What are the key properties of 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 492.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 82309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).