2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

C26H28ClN5O4S — CID 44537838

IUPAC2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CNc2cc(Cl)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C26H28ClN5O4S/c1-5-35-15-20-12-19(14-28-25-13-24(27)29-18(4)30-25)10-11-21(20)22-8-6-7-9-23(22)37(33,34)32-26-16(2)17(3)36-31-26/h6-13H,5,14-15H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyKFTJBISWNFYYPW-UHFFFAOYSA-N
MW542.06 g/mol
LogP5.66
Rot. Bonds10

About 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide

2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 44537838) has the molecular formula C26H28ClN5O4S and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID44537838
Molecular FormulaC26H28ClN5O4S
Molecular Weight542.06 g/mol
Exact Mass541.16
IUPAC Name2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCOCc1cc(CNc2cc(Cl)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C
InChIInChI=1S/C26H28ClN5O4S/c1-5-35-15-20-12-19(14-28-25-13-24(27)29-18(4)30-25)10-11-21(20)22-8-6-7-9-23(22)37(33,34)32-26-16(2)17(3)36-31-26/h6-13H,5,14-15H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyKFTJBISWNFYYPW-UHFFFAOYSA-N
XLogP5.66
TPSA119.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 44537838) is 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is CCOCc1cc(CNc2cc(Cl)nc(C)n2)ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C.
What is the InChIKey of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is KFTJBISWNFYYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4S/c1-5-35-15-20-12-19(14-28-25-13-24(27)29-18(4)30-25)10-11-21(20)22-8-6-7-9-23(22)37(33,34)32-26-16(2)17(3)36-31-26/h6-13H,5,14-15H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide?
2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 542.06 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 44537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).