4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C25H30FN5O2S — CID 167488141

IUPAC4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)C1(CCc2ccccc2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C25H30FN5O2S/c1-30(2)25(14-11-20-7-4-3-5-8-20)13-6-16-31(18-25)21-9-10-23(22(26)17-21)34(32,33)29-24-12-15-27-19-28-24/h3-5,7-10,12,15,17,19H,6,11,13-14,16,18H2,1-2H3,(H,27,28,29)
InChIKeyOUCANAWTOHDSEB-UHFFFAOYSA-N
MW483.61 g/mol
LogP3.95
Rot. Bonds8

About 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488141) has the molecular formula C25H30FN5O2S and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488141
Molecular FormulaC25H30FN5O2S
Molecular Weight483.61 g/mol
Exact Mass483.21
IUPAC Name4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)C1(CCc2ccccc2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C25H30FN5O2S/c1-30(2)25(14-11-20-7-4-3-5-8-20)13-6-16-31(18-25)21-9-10-23(22(26)17-21)34(32,33)29-24-12-15-27-19-28-24/h3-5,7-10,12,15,17,19H,6,11,13-14,16,18H2,1-2H3,(H,27,28,29)
InChIKeyOUCANAWTOHDSEB-UHFFFAOYSA-N
XLogP3.95
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488141) is 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)C1(CCc2ccccc2)CCCN(c2ccc(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.
What is the InChIKey of 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is OUCANAWTOHDSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2S/c1-30(2)25(14-11-20-7-4-3-5-8-20)13-6-16-31(18-25)21-9-10-23(22(26)17-21)34(32,33)29-24-12-15-27-19-28-24/h3-5,7-10,12,15,17,19H,6,11,13-14,16,18H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 483.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-3-(2-phenylethyl)piperidin-1-yl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).