N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide

C25H24FN3O5S — CID 146543429

IUPACN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(NS(C)(=O)=O)c4C)c(C)[nH]c(=O)c23)c(F)c1
InChIInChI=1S/C25H24FN3O5S/c1-12-9-10-19(17(26)11-12)28-22-14(3)25(31)34-23-20(15(4)27-24(30)21(22)23)16-7-6-8-18(13(16)2)29-35(5,32)33/h6-11,28-29H,1-5H3,(H,27,30)
InChIKeyRKGYTHQWSMKZRN-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.64
Rot. Bonds5

About N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide

N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide (PubChem CID 146543429) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide
PubChem CID146543429
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(NS(C)(=O)=O)c4C)c(C)[nH]c(=O)c23)c(F)c1
InChIInChI=1S/C25H24FN3O5S/c1-12-9-10-19(17(26)11-12)28-22-14(3)25(31)34-23-20(15(4)27-24(30)21(22)23)16-7-6-8-18(13(16)2)29-35(5,32)33/h6-11,28-29H,1-5H3,(H,27,30)
InChIKeyRKGYTHQWSMKZRN-UHFFFAOYSA-N
XLogP4.64
TPSA121.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide (CID 146543429) is N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide is Cc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(NS(C)(=O)=O)c4C)c(C)[nH]c(=O)c23)c(F)c1.
What is the InChIKey of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide?
The InChIKey is RKGYTHQWSMKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c1-12-9-10-19(17(26)11-12)28-22-14(3)25(31)34-23-20(15(4)27-24(30)21(22)23)16-7-6-8-18(13(16)2)29-35(5,32)33/h6-11,28-29H,1-5H3,(H,27,30).
What are the key properties of N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide?
N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide has a molecular weight of 497.55 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluoro-4-methylanilino)-3,7-dimethyl-2,5-dioxo-6H-pyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 146543429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).