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

C26H29ClN4O4S — CID 167651711

IUPACN-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cnc(NS(C)(=O)=O)nc3C)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-6-11-34-24-18(14-28)12-21(13-23(24)27)26(3,4)20-7-9-22(10-8-20)35-16-19-15-29-25(30-17(19)2)31-36(5,32)33/h7-10,12-13,15H,6,11,16H2,1-5H3,(H,29,30,31)
InChIKeyQQEAAPDHXFUBOI-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.38
Rot. Bonds10

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

N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide (PubChem CID 167651711) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
PubChem CID167651711
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cnc(NS(C)(=O)=O)nc3C)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-6-11-34-24-18(14-28)12-21(13-23(24)27)26(3,4)20-7-9-22(10-8-20)35-16-19-15-29-25(30-17(19)2)31-36(5,32)33/h7-10,12-13,15H,6,11,16H2,1-5H3,(H,29,30,31)
InChIKeyQQEAAPDHXFUBOI-UHFFFAOYSA-N
XLogP5.38
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide (CID 167651711) is N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cnc(NS(C)(=O)=O)nc3C)cc2)cc1C#N.
What is the InChIKey of N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide?
The InChIKey is QQEAAPDHXFUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-6-11-34-24-18(14-28)12-21(13-23(24)27)26(3,4)20-7-9-22(10-8-20)35-16-19-15-29-25(30-17(19)2)31-36(5,32)33/h7-10,12-13,15H,6,11,16H2,1-5H3,(H,29,30,31).
What are the key properties of N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide?
N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167651711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).