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

C26H27ClFN3O4S — CID 167570140

IUPACN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(NS(C)(=O)=O)c3F)cc2)cc1C#N
InChIInChI=1S/C26H27ClFN3O4S/c1-5-12-34-24-18(15-29)13-20(14-22(24)27)26(2,3)19-6-8-21(9-7-19)35-16-17-10-11-30-25(23(17)28)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H,30,31)
InChIKeyHAVSHAIIFNYNIY-UHFFFAOYSA-N
MW532.04 g/mol
LogP5.81
Rot. Bonds10

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

N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (PubChem CID 167570140) has the molecular formula C26H27ClFN3O4S and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
PubChem CID167570140
Molecular FormulaC26H27ClFN3O4S
Molecular Weight532.04 g/mol
Exact Mass531.14
IUPAC NameN-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(NS(C)(=O)=O)c3F)cc2)cc1C#N
InChIInChI=1S/C26H27ClFN3O4S/c1-5-12-34-24-18(15-29)13-20(14-22(24)27)26(2,3)19-6-8-21(9-7-19)35-16-17-10-11-30-25(23(17)28)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H,30,31)
InChIKeyHAVSHAIIFNYNIY-UHFFFAOYSA-N
XLogP5.81
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-3-fluoro-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (CID 167570140) is N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(NS(C)(=O)=O)c3F)cc2)cc1C#N.
What is the InChIKey of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The InChIKey is HAVSHAIIFNYNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4S/c1-5-12-34-24-18(15-29)13-20(14-22(24)27)26(2,3)19-6-8-21(9-7-19)35-16-17-10-11-30-25(23(17)28)31-36(4,32)33/h6-11,13-14H,5,12,16H2,1-4H3,(H,30,31).
What are the key properties of N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide has a molecular weight of 532.04 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3-fluoro-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 167570140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).