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

C20H21FN4O2S — CID 90313154

IUPAC2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-3-25(4-2)28(26,27)19-8-6-5-7-17(19)14-9-10-16(18(21)11-14)15-12-23-20(22)24-13-15/h5-13H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyNWRGBWIXCCSCPC-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.56
Rot. Bonds6

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

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide (PubChem CID 90313154) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide
PubChem CID90313154
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C20H21FN4O2S/c1-3-25(4-2)28(26,27)19-8-6-5-7-17(19)14-9-10-16(18(21)11-14)15-12-23-20(22)24-13-15/h5-13H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyNWRGBWIXCCSCPC-UHFFFAOYSA-N
XLogP3.56
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.56
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-diethylbenzenesulfonamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide (CID 90313154) is 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide is CCN(CC)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-diethylbenzenesulfonamide?
The InChIKey is NWRGBWIXCCSCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-3-25(4-2)28(26,27)19-8-6-5-7-17(19)14-9-10-16(18(21)11-14)15-12-23-20(22)24-13-15/h5-13H,3-4H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide?
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 3.56, 6 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-diethylbenzenesulfonamide is sourced from PubChem (CID 90313154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).