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

C25H28ClN3O5S — CID 158536684

IUPACN-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)c3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C25H28ClN3O5S/c1-6-11-32-23-17(14-27)12-19(13-21(23)26)25(3,4)18-7-9-20(10-8-18)34-16(2)22-15-33-24(28-22)29-35(5,30)31/h7-10,12-13,15-16H,6,11H2,1-5H3,(H,28,29)
InChIKeyZSVYFNQNHLVBLV-UHFFFAOYSA-N
MW518.04 g/mol
LogP5.83
Rot. Bonds10

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

N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 158536684) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID158536684
Molecular FormulaC25H28ClN3O5S
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC NameN-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)c3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C25H28ClN3O5S/c1-6-11-32-23-17(14-27)12-19(13-21(23)26)25(3,4)18-7-9-20(10-8-18)34-16(2)22-15-33-24(28-22)29-35(5,30)31/h7-10,12-13,15-16H,6,11H2,1-5H3,(H,28,29)
InChIKeyZSVYFNQNHLVBLV-UHFFFAOYSA-N
XLogP5.83
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 ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 158536684) is N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)c3coc(NS(C)(=O)=O)n3)cc2)cc1C#N.
What is the InChIKey of N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is ZSVYFNQNHLVBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-6-11-32-23-17(14-27)12-19(13-21(23)26)25(3,4)18-7-9-20(10-8-18)34-16(2)22-15-33-24(28-22)29-35(5,30)31/h7-10,12-13,15-16H,6,11H2,1-5H3,(H,28,29).
What are the key properties of N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 518.04 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 158536684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).