4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C25H18ClF5N4O3S — CID 118307558

IUPAC4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF5N4O3S/c26-17-5-7-20(8-6-17)39(37,38)35-19-12-16(14-1-3-15(4-2-14)22(36)23(27)28)11-18(13-19)33-24-32-10-9-21(34-24)25(29,30)31/h1-13,22-23,35-36H,(H,32,33,34)/t22-/m1/s1
InChIKeyGLQBZDVKKBSQTI-JOCHJYFZSA-N
MW584.95 g/mol
LogP6.66
Rot. Bonds8

About 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118307558) has the molecular formula C25H18ClF5N4O3S and a molecular weight of 584.95 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID118307558
Molecular FormulaC25H18ClF5N4O3S
Molecular Weight584.95 g/mol
Exact Mass584.07
IUPAC Name4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF5N4O3S/c26-17-5-7-20(8-6-17)39(37,38)35-19-12-16(14-1-3-15(4-2-14)22(36)23(27)28)11-18(13-19)33-24-32-10-9-21(34-24)25(29,30)31/h1-13,22-23,35-36H,(H,32,33,34)/t22-/m1/s1
InChIKeyGLQBZDVKKBSQTI-JOCHJYFZSA-N
XLogP6.66
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3'-amino-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-yl)-2,2-difluoroethanol
CID 73295140
1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
CID 118307510
(1S)-1-[4-[3-(dimethylamino)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
CID 118307524
(1R)-2,2-difluoro-1-(3'-[(2,2,2-trifluoroethyl)amino]-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-4-yl)ethanol
CID 118307530
N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 118307627
1-(4-chlorophenyl)sulfonyl-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
CID 118307628
4-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
CID 118307613
[4-[2-[4-[4-[(S)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
CID 59242848
[4-[2-[4-[4-[(R)-amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
CID 59242861
[4-[2-[4-[4-[Amino-(4-fluorophenyl)methyl]piperidin-1-yl]sulfonylanilino]pyrimidin-4-yl]phenyl]methanol
CID 68744870
3-[[4-[[2-Hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71125596
1-[4-[3-Amino-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]-2,2-difluoroethanol
CID 123571391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 118307558) is 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is GLQBZDVKKBSQTI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H18ClF5N4O3S/c26-17-5-7-20(8-6-17)39(37,38)35-19-12-16(14-1-3-15(4-2-14)22(36)23(27)28)11-18(13-19)33-24-32-10-9-21(34-24)25(29,30)31/h1-13,22-23,35-36H,(H,32,33,34)/t22-/m1/s1.
What are the key properties of 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 584.95 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118307558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).