5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide

C18H16ClFN4O2S — CID 142783755

IUPAC5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide
SMILESCc1cc(-c2cc(-c3cnc(N)nc3C)cc(S(N)(=O)=O)c2Cl)ccc1F
InChIInChI=1S/C18H16ClFN4O2S/c1-9-5-11(3-4-15(9)20)13-6-12(7-16(17(13)19)27(22,25)26)14-8-23-18(21)24-10(14)2/h3-8H,1-2H3,(H2,21,23,24)(H2,22,25,26)
InChIKeyLVKPBSYYKYWFFM-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.45
Rot. Bonds3

About 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide

5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide (PubChem CID 142783755) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide
PubChem CID142783755
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide
SMILESCc1cc(-c2cc(-c3cnc(N)nc3C)cc(S(N)(=O)=O)c2Cl)ccc1F
InChIInChI=1S/C18H16ClFN4O2S/c1-9-5-11(3-4-15(9)20)13-6-12(7-16(17(13)19)27(22,25)26)14-8-23-18(21)24-10(14)2/h3-8H,1-2H3,(H2,21,23,24)(H2,22,25,26)
InChIKeyLVKPBSYYKYWFFM-UHFFFAOYSA-N
XLogP3.45
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide?
The IUPAC name of 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide (CID 142783755) is 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide is Cc1cc(-c2cc(-c3cnc(N)nc3C)cc(S(N)(=O)=O)c2Cl)ccc1F.
What is the InChIKey of 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide?
The InChIKey is LVKPBSYYKYWFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c1-9-5-11(3-4-15(9)20)13-6-12(7-16(17(13)19)27(22,25)26)14-8-23-18(21)24-10(14)2/h3-8H,1-2H3,(H2,21,23,24)(H2,22,25,26).
What are the key properties of 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide?
5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide has a molecular weight of 406.87 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-4-methylpyrimidin-5-yl)-2-chloro-3-(4-fluoro-3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 142783755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).