4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

C25H27Cl2F2N5O2S — CID 167488164

IUPAC4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@@]1(CCc2c(Cl)cccc2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C25H27Cl2F2N5O2S/c1-33(2)25(10-7-18-19(26)5-3-6-20(18)27)9-4-12-34(15-25)17-13-21(28)24(22(29)14-17)37(35,36)32-23-8-11-30-16-31-23/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,30,31,32)/t25-/m1/s1
InChIKeyMAXJJBMCYGSQNS-RUZDIDTESA-N
MW570.49 g/mol
LogP5.40
Rot. Bonds8

About 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide

4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 167488164) has the molecular formula C25H27Cl2F2N5O2S and a molecular weight of 570.49 g/mol. Its IUPAC name is 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID167488164
Molecular FormulaC25H27Cl2F2N5O2S
Molecular Weight570.49 g/mol
Exact Mass569.12
IUPAC Name4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@@]1(CCc2c(Cl)cccc2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1
InChIInChI=1S/C25H27Cl2F2N5O2S/c1-33(2)25(10-7-18-19(26)5-3-6-20(18)27)9-4-12-34(15-25)17-13-21(28)24(22(29)14-17)37(35,36)32-23-8-11-30-16-31-23/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,30,31,32)/t25-/m1/s1
InChIKeyMAXJJBMCYGSQNS-RUZDIDTESA-N
XLogP5.40
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 167488164) is 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@@]1(CCc2c(Cl)cccc2Cl)CCCN(c2cc(F)c(S(=O)(=O)Nc3ccncn3)c(F)c2)C1.
What is the InChIKey of 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MAXJJBMCYGSQNS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27Cl2F2N5O2S/c1-33(2)25(10-7-18-19(26)5-3-6-20(18)27)9-4-12-34(15-25)17-13-21(28)24(22(29)14-17)37(35,36)32-23-8-11-30-16-31-23/h3,5-6,8,11,13-14,16H,4,7,9-10,12,15H2,1-2H3,(H,30,31,32)/t25-/m1/s1.
What are the key properties of 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 570.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[2-(2,6-dichlorophenyl)ethyl]-3-(dimethylamino)piperidin-1-yl]-2,6-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 167488164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).