N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

C25H28ClN3O5S — CID 146535950

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C25H28ClN3O5S/c1-16(2)13-33-23-17(12-27)10-19(11-22(23)26)25(3,4)18-6-8-21(9-7-18)32-14-20-15-34-24(28-20)29-35(5,30)31/h6-11,15-16H,13-14H2,1-5H3,(H,28,29)
InChIKeyQNAZVGNVWZVKRM-UHFFFAOYSA-N
MW518.04 g/mol
LogP5.51
Rot. Bonds10

About N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146535950) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146535950
Molecular FormulaC25H28ClN3O5S
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C25H28ClN3O5S/c1-16(2)13-33-23-17(12-27)10-19(11-22(23)26)25(3,4)18-6-8-21(9-7-18)32-14-20-15-34-24(28-20)29-35(5,30)31/h6-11,15-16H,13-14H2,1-5H3,(H,28,29)
InChIKeyQNAZVGNVWZVKRM-UHFFFAOYSA-N
XLogP5.51
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146535950) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is QNAZVGNVWZVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-16(2)13-33-23-17(12-27)10-19(11-22(23)26)25(3,4)18-6-8-21(9-7-18)32-14-20-15-34-24(28-20)29-35(5,30)31/h6-11,15-16H,13-14H2,1-5H3,(H,28,29).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 518.04 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-5-cyano-4-(2-methylpropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146535950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).