5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C26H28ClF4N5O2S — CID 139433721

IUPAC5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(CC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF4N5O2S/c1-36(2)23-11-18(17-5-3-4-16(10-17)14-26(29,30)31)6-7-21(23)34-22-13-20(28)24(12-19(22)27)39(37,38)35-25-8-9-32-15-33-25/h3-5,8-10,12-13,15,18,21,23,34H,6-7,11,14H2,1-2H3,(H,32,33,35)/t18-,21-,23-/m0/s1
InChIKeyBXRAEAJGPNWZCL-HARLFGEKSA-N
MW586.06 g/mol
LogP5.85
Rot. Bonds8

About 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433721) has the molecular formula C26H28ClF4N5O2S and a molecular weight of 586.06 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433721
Molecular FormulaC26H28ClF4N5O2S
Molecular Weight586.06 g/mol
Exact Mass585.16
IUPAC Name5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(CC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF4N5O2S/c1-36(2)23-11-18(17-5-3-4-16(10-17)14-26(29,30)31)6-7-21(23)34-22-13-20(28)24(12-19(22)27)39(37,38)35-25-8-9-32-15-33-25/h3-5,8-10,12-13,15,18,21,23,34H,6-7,11,14H2,1-2H3,(H,32,33,35)/t18-,21-,23-/m0/s1
InChIKeyBXRAEAJGPNWZCL-HARLFGEKSA-N
XLogP5.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-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 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433721) is 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(CC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is BXRAEAJGPNWZCL-HARLFGEKSA-N. The full InChI is InChI=1S/C26H28ClF4N5O2S/c1-36(2)23-11-18(17-5-3-4-16(10-17)14-26(29,30)31)6-7-21(23)34-22-13-20(28)24(12-19(22)27)39(37,38)35-25-8-9-32-15-33-25/h3-5,8-10,12-13,15,18,21,23,34H,6-7,11,14H2,1-2H3,(H,32,33,35)/t18-,21-,23-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 586.06 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(2,2,2-trifluoroethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).