4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

C23H22FN5O5S — CID 59492189

IUPAC4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C23H22FN5O5S/c1-12-5-10-17(16(24)11-12)26-20-18-19(13(2)21(30)27(20)3)29(23(32)28(4)22(18)31)14-6-8-15(9-7-14)35(25,33)34/h5-11,26H,1-4H3,(H2,25,33,34)
InChIKeyDPNMWLKOKFPIHG-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.54
Rot. Bonds4

About 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide

4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (PubChem CID 59492189) has the molecular formula C23H22FN5O5S and a molecular weight of 499.52 g/mol. Its IUPAC name is 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
PubChem CID59492189
Molecular FormulaC23H22FN5O5S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide
SMILESCc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1
InChIInChI=1S/C23H22FN5O5S/c1-12-5-10-17(16(24)11-12)26-20-18-19(13(2)21(30)27(20)3)29(23(32)28(4)22(18)31)14-6-8-15(9-7-14)35(25,33)34/h5-11,26H,1-4H3,(H2,25,33,34)
InChIKeyDPNMWLKOKFPIHG-UHFFFAOYSA-N
XLogP1.54
TPSA138.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide (CID 59492189) is 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is Cc1ccc(Nc2c3c(=O)n(C)c(=O)n(-c4ccc(S(N)(=O)=O)cc4)c3c(C)c(=O)n2C)c(F)c1.
What is the InChIKey of 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
The InChIKey is DPNMWLKOKFPIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5S/c1-12-5-10-17(16(24)11-12)26-20-18-19(13(2)21(30)27(20)3)29(23(32)28(4)22(18)31)14-6-8-15(9-7-14)35(25,33)34/h5-11,26H,1-4H3,(H2,25,33,34).
What are the key properties of 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide?
4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide has a molecular weight of 499.52 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-4-methylanilino)-3,6,8-trimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 59492189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).