4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide

C12H11ClF2N4O2S — CID 118155183

IUPAC4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide
SMILESCc1cnc(Cl)nc1NCc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H11ClF2N4O2S/c1-6-4-18-12(13)19-11(6)17-5-8-9(14)2-7(3-10(8)15)22(16,20)21/h2-4H,5H2,1H3,(H2,16,20,21)(H,17,18,19)
InChIKeyYFGYZHNYPHPOHX-UHFFFAOYSA-N
MW348.76 g/mol
LogP1.98
Rot. Bonds4

About 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide

4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide (PubChem CID 118155183) has the molecular formula C12H11ClF2N4O2S and a molecular weight of 348.76 g/mol. Its IUPAC name is 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide
PubChem CID118155183
Molecular FormulaC12H11ClF2N4O2S
Molecular Weight348.76 g/mol
Exact Mass348.03
IUPAC Name4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide
SMILESCc1cnc(Cl)nc1NCc1c(F)cc(S(N)(=O)=O)cc1F
InChIInChI=1S/C12H11ClF2N4O2S/c1-6-4-18-12(13)19-11(6)17-5-8-9(14)2-7(3-10(8)15)22(16,20)21/h2-4H,5H2,1H3,(H2,16,20,21)(H,17,18,19)
InChIKeyYFGYZHNYPHPOHX-UHFFFAOYSA-N
XLogP1.98
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide (CID 118155183) is 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide is Cc1cnc(Cl)nc1NCc1c(F)cc(S(N)(=O)=O)cc1F.
What is the InChIKey of 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide?
The InChIKey is YFGYZHNYPHPOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N4O2S/c1-6-4-18-12(13)19-11(6)17-5-8-9(14)2-7(3-10(8)15)22(16,20)21/h2-4H,5H2,1H3,(H2,16,20,21)(H,17,18,19).
What are the key properties of 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide?
4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide has a molecular weight of 348.76 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-methylpyrimidin-4-yl)amino]methyl]-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 118155183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).