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

C23H23F2N3O4S — CID 118022534

IUPACN-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(N2CCCC2)c1=O
InChIInChI=1S/C23H23F2N3O4S/c1-27-14-15(11-20(23(27)29)28-9-3-4-10-28)18-13-17(26-33(2,30)31)6-8-21(18)32-22-7-5-16(24)12-19(22)25/h5-8,11-14,26H,3-4,9-10H2,1-2H3
InChIKeyXELPHWNFWQJAGU-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.09
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide (PubChem CID 118022534) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide
PubChem CID118022534
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide
SMILESCn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(N2CCCC2)c1=O
InChIInChI=1S/C23H23F2N3O4S/c1-27-14-15(11-20(23(27)29)28-9-3-4-10-28)18-13-17(26-33(2,30)31)6-8-21(18)32-22-7-5-16(24)12-19(22)25/h5-8,11-14,26H,3-4,9-10H2,1-2H3
InChIKeyXELPHWNFWQJAGU-UHFFFAOYSA-N
XLogP4.09
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide (CID 118022534) is N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide is Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(N2CCCC2)c1=O.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide?
The InChIKey is XELPHWNFWQJAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-27-14-15(11-20(23(27)29)28-9-3-4-10-28)18-13-17(26-33(2,30)31)6-8-21(18)32-22-7-5-16(24)12-19(22)25/h5-8,11-14,26H,3-4,9-10H2,1-2H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide has a molecular weight of 475.52 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-5-pyrrolidin-1-yl-3-pyridinyl)phenyl]methanesulfonamide is sourced from PubChem (CID 118022534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).