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

C23H24ClN3O5S — CID 146536005

IUPACN-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C23H24ClN3O5S/c1-5-30-21-15(12-25)10-17(11-20(21)24)23(2,3)16-6-8-19(9-7-16)31-13-18-14-32-22(26-18)27-33(4,28)29/h6-11,14H,5,13H2,1-4H3,(H,26,27)
InChIKeyVNBHDOULLLXHBB-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.87
Rot. Bonds9

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

N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146536005) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146536005
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C23H24ClN3O5S/c1-5-30-21-15(12-25)10-17(11-20(21)24)23(2,3)16-6-8-19(9-7-16)31-13-18-14-32-22(26-18)27-33(4,28)29/h6-11,14H,5,13H2,1-4H3,(H,26,27)
InChIKeyVNBHDOULLLXHBB-UHFFFAOYSA-N
XLogP4.87
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.87
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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146536005) is N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CCOc1c(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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is VNBHDOULLLXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-5-30-21-15(12-25)10-17(11-20(21)24)23(2,3)16-6-8-19(9-7-16)31-13-18-14-32-22(26-18)27-33(4,28)29/h6-11,14H,5,13H2,1-4H3,(H,26,27).
What are the key properties of N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 489.98 g/mol, XLogP of 4.87, 9 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-ethoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).