N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C23H21ClF2N4O4S — CID 170396730

IUPACN-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC(F)F)c(C#N)c1
InChIInChI=1S/C23H21ClF2N4O4S/c1-23(2,16-10-14(12-27)20(19(24)11-16)34-21(25)26)15-4-6-18(7-5-15)33-13-17-8-9-28-22(29-17)30-35(3,31)32/h4-11,21H,13H2,1-3H3,(H,28,29,30)
InChIKeyGUUQSDCREDWADB-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.88
Rot. Bonds9

About N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396730) has the molecular formula C23H21ClF2N4O4S and a molecular weight of 522.96 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170396730
Molecular FormulaC23H21ClF2N4O4S
Molecular Weight522.96 g/mol
Exact Mass522.09
IUPAC NameN-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC(F)F)c(C#N)c1
InChIInChI=1S/C23H21ClF2N4O4S/c1-23(2,16-10-14(12-27)20(19(24)11-16)34-21(25)26)15-4-6-18(7-5-15)33-13-17-8-9-28-22(29-17)30-35(3,31)32/h4-11,21H,13H2,1-3H3,(H,28,29,30)
InChIKeyGUUQSDCREDWADB-UHFFFAOYSA-N
XLogP4.88
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
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-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396730) is N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OC(F)F)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is GUUQSDCREDWADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O4S/c1-23(2,16-10-14(12-27)20(19(24)11-16)34-21(25)26)15-4-6-18(7-5-15)33-13-17-8-9-28-22(29-17)30-35(3,31)32/h4-11,21H,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 522.96 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 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-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).