2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide

C18H17FN4O2S — CID 90313580

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H17FN4O2S/c1-23(2)26(24,25)17-6-4-3-5-15(17)12-7-8-14(16(19)9-12)13-10-21-18(20)22-11-13/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyGBECEKKKCYJZEI-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 90313580) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID90313580
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H17FN4O2S/c1-23(2)26(24,25)17-6-4-3-5-15(17)12-7-8-14(16(19)9-12)13-10-21-18(20)22-11-13/h3-11H,1-2H3,(H2,20,21,22)
InChIKeyGBECEKKKCYJZEI-UHFFFAOYSA-N
XLogP2.78
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide (CID 90313580) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GBECEKKKCYJZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-23(2)26(24,25)17-6-4-3-5-15(17)12-7-8-14(16(19)9-12)13-10-21-18(20)22-11-13/h3-11H,1-2H3,(H2,20,21,22).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 372.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 90313580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).