N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide

C21H26F2N2O4S — CID 118021897

IUPACN-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C21H26F2N2O4S/c1-4-30(27,28)24-16-5-6-19(29-17-7-9-21(22,23)10-8-17)18(12-16)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,17,24H,4,7-10H2,1-3H3
InChIKeyPVXPLEOBAKNBRW-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.08
Rot. Bonds6

About N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide

N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide (PubChem CID 118021897) has the molecular formula C21H26F2N2O4S and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
PubChem CID118021897
Molecular FormulaC21H26F2N2O4S
Molecular Weight440.51 g/mol
Exact Mass440.16
IUPAC NameN-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1
InChIInChI=1S/C21H26F2N2O4S/c1-4-30(27,28)24-16-5-6-19(29-17-7-9-21(22,23)10-8-17)18(12-16)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,17,24H,4,7-10H2,1-3H3
InChIKeyPVXPLEOBAKNBRW-UHFFFAOYSA-N
XLogP4.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide (CID 118021897) is N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(-c2cc(C)c(=O)n(C)c2)c1.
What is the InChIKey of N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
The InChIKey is PVXPLEOBAKNBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O4S/c1-4-30(27,28)24-16-5-6-19(29-17-7-9-21(22,23)10-8-17)18(12-16)15-11-14(2)20(26)25(3)13-15/h5-6,11-13,17,24H,4,7-10H2,1-3H3.
What are the key properties of N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide?
N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide has a molecular weight of 440.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-difluorocyclohexyl)oxy-3-(1,5-dimethyl-6-oxo-3-pyridinyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 118021897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).