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

C24H26ClN3O5S — CID 159299094

IUPACN-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3nc(NS(C)(=O)=O)co3)cc2)cc1C#N
InChIInChI=1S/C24H26ClN3O5S/c1-5-10-31-23-16(13-26)11-18(12-20(23)25)24(2,3)17-6-8-19(9-7-17)32-15-22-27-21(14-33-22)28-34(4,29)30/h6-9,11-12,14,28H,5,10,15H2,1-4H3
InChIKeyYZFSHKUAIVZMMN-UHFFFAOYSA-N
MW504.01 g/mol
LogP5.26
Rot. Bonds10

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

N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (PubChem CID 159299094) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
PubChem CID159299094
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC NameN-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3nc(NS(C)(=O)=O)co3)cc2)cc1C#N
InChIInChI=1S/C24H26ClN3O5S/c1-5-10-31-23-16(13-26)11-18(12-20(23)25)24(2,3)17-6-8-19(9-7-17)32-15-22-27-21(14-33-22)28-34(4,29)30/h6-9,11-12,14,28H,5,10,15H2,1-4H3
InChIKeyYZFSHKUAIVZMMN-UHFFFAOYSA-N
XLogP5.26
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (CID 159299094) is N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3nc(NS(C)(=O)=O)co3)cc2)cc1C#N.
What is the InChIKey of N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The InChIKey is YZFSHKUAIVZMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-5-10-31-23-16(13-26)11-18(12-20(23)25)24(2,3)17-6-8-19(9-7-17)32-15-22-27-21(14-33-22)28-34(4,29)30/h6-9,11-12,14,28H,5,10,15H2,1-4H3.
What are the key properties of N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide has a molecular weight of 504.01 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is sourced from PubChem (CID 159299094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).