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

C26H29ClN4O4S — CID 158654846

IUPACN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N(C)S(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-6-13-34-24-18(16-28)14-20(15-23(24)27)26(2,3)19-7-9-22(10-8-19)35-17-21-11-12-29-25(30-21)31(4)36(5,32)33/h7-12,14-15H,6,13,17H2,1-5H3
InChIKeyLHLMWMPWIFUTAC-UHFFFAOYSA-N
MW529.06 g/mol
LogP5.09
Rot. Bonds10

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

N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 158654846) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID158654846
Molecular FormulaC26H29ClN4O4S
Molecular Weight529.06 g/mol
Exact Mass528.16
IUPAC NameN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N(C)S(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C26H29ClN4O4S/c1-6-13-34-24-18(16-28)14-20(15-23(24)27)26(2,3)19-7-9-22(10-8-19)35-17-21-11-12-29-25(30-21)31(4)36(5,32)33/h7-12,14-15H,6,13,17H2,1-5H3
InChIKeyLHLMWMPWIFUTAC-UHFFFAOYSA-N
XLogP5.09
TPSA105.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.06
LogP ≤ 55.09
H-Bond Donors ≤ 50
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-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide (CID 158654846) is N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N(C)S(C)(=O)=O)n3)cc2)cc1C#N.
What is the InChIKey of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is LHLMWMPWIFUTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-6-13-34-24-18(16-28)14-20(15-23(24)27)26(2,3)19-7-9-22(10-8-19)35-17-21-11-12-29-25(30-21)31(4)36(5,32)33/h7-12,14-15H,6,13,17H2,1-5H3.
What are the key properties of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 529.06 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 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-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158654846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).