5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C28H31ClF4N6O2S — CID 139433624

IUPAC5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN1CC(N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C28H31ClF4N6O2S/c1-38-14-20(15-38)39(2)25-11-18(17-4-3-5-19(10-17)28(31,32)33)6-7-23(25)36-24-13-22(30)26(12-21(24)29)42(40,41)37-27-8-9-34-16-35-27/h3-5,8-10,12-13,16,18,20,23,25,36H,6-7,11,14-15H2,1-2H3,(H,34,35,37)/t18-,23-,25-/m0/s1
InChIKeyJTBLHIRZHKGGLA-WYRQLCSISA-N
MW627.11 g/mol
LogP5.45
Rot. Bonds8

About 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433624) has the molecular formula C28H31ClF4N6O2S and a molecular weight of 627.11 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433624
Molecular FormulaC28H31ClF4N6O2S
Molecular Weight627.11 g/mol
Exact Mass626.19
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN1CC(N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C28H31ClF4N6O2S/c1-38-14-20(15-38)39(2)25-11-18(17-4-3-5-19(10-17)28(31,32)33)6-7-23(25)36-24-13-22(30)26(12-21(24)29)42(40,41)37-27-8-9-34-16-35-27/h3-5,8-10,12-13,16,18,20,23,25,36H,6-7,11,14-15H2,1-2H3,(H,34,35,37)/t18-,23-,25-/m0/s1
InChIKeyJTBLHIRZHKGGLA-WYRQLCSISA-N
XLogP5.45
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.11
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433624) is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is CN1CC(N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is JTBLHIRZHKGGLA-WYRQLCSISA-N. The full InChI is InChI=1S/C28H31ClF4N6O2S/c1-38-14-20(15-38)39(2)25-11-18(17-4-3-5-19(10-17)28(31,32)33)6-7-23(25)36-24-13-22(30)26(12-21(24)29)42(40,41)37-27-8-9-34-16-35-27/h3-5,8-10,12-13,16,18,20,23,25,36H,6-7,11,14-15H2,1-2H3,(H,34,35,37)/t18-,23-,25-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 627.11 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[methyl-(1-methylazetidin-3-yl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).