N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide

C22H20F2N2O4S — CID 118021466

IUPACN-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(C2CC2)c1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-12-14(9-18(22(26)27)13-3-4-13)17-11-16(25-31(2,28)29)6-8-20(17)30-21-7-5-15(23)10-19(21)24/h5-13,25H,3-4H2,1-2H3
InChIKeyDNOOQCMNOFZGCL-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.37
Rot. Bonds6

About N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide

N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide (PubChem CID 118021466) has the molecular formula C22H20F2N2O4S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide
PubChem CID118021466
Molecular FormulaC22H20F2N2O4S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC NameN-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(C2CC2)c1=O
InChIInChI=1S/C22H20F2N2O4S/c1-26-12-14(9-18(22(26)27)13-3-4-13)17-11-16(25-31(2,28)29)6-8-20(17)30-21-7-5-15(23)10-19(21)24/h5-13,25H,3-4H2,1-2H3
InChIKeyDNOOQCMNOFZGCL-UHFFFAOYSA-N
XLogP4.37
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide (CID 118021466) is N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(C2CC2)c1=O.
What is the InChIKey of N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide?
The InChIKey is DNOOQCMNOFZGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S/c1-26-12-14(9-18(22(26)27)13-3-4-13)17-11-16(25-31(2,28)29)6-8-20(17)30-21-7-5-15(23)10-19(21)24/h5-13,25H,3-4H2,1-2H3.
What are the key properties of N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide?
N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide has a molecular weight of 446.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4-difluorophenoxy)phenyl]methanesulfonamide is sourced from PubChem (CID 118021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).