N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C24H24ClFN4O4S — CID 146520546

IUPACN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24ClFN4O4S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)34-15-19-8-10-28-23(29-19)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30)
InChIKeyHJZVMMHRJRICKU-UHFFFAOYSA-N
MW519.00 g/mol
LogP4.38
Rot. Bonds10

About N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146520546) has the molecular formula C24H24ClFN4O4S and a molecular weight of 519.00 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID146520546
Molecular FormulaC24H24ClFN4O4S
Molecular Weight519.00 g/mol
Exact Mass518.12
IUPAC NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24ClFN4O4S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)34-15-19-8-10-28-23(29-19)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30)
InChIKeyHJZVMMHRJRICKU-UHFFFAOYSA-N
XLogP4.38
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 146520546) is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(F)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is HJZVMMHRJRICKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O4S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)34-15-19-8-10-28-23(29-19)30-35(3,31)32/h4-8,10,12-13H,9,11,15H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 519.00 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-fluorophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).