3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide

C24H18ClF3N4O2S — CID 118307525

IUPAC3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C24H18ClF3N4O2S/c1-15-10-17(13-20(11-15)30-23-29-9-8-22(31-23)24(26,27)28)16-4-2-6-19(12-16)32-35(33,34)21-7-3-5-18(25)14-21/h2-14,32H,1H3,(H,29,30,31)
InChIKeyZCXGOCLCUSDCOT-UHFFFAOYSA-N
MW518.95 g/mol
LogP6.67
Rot. Bonds6

About 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide

3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide (PubChem CID 118307525) has the molecular formula C24H18ClF3N4O2S and a molecular weight of 518.95 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
PubChem CID118307525
Molecular FormulaC24H18ClF3N4O2S
Molecular Weight518.95 g/mol
Exact Mass518.08
IUPAC Name3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C24H18ClF3N4O2S/c1-15-10-17(13-20(11-15)30-23-29-9-8-22(31-23)24(26,27)28)16-4-2-6-19(12-16)32-35(33,34)21-7-3-5-18(25)14-21/h2-14,32H,1H3,(H,29,30,31)
InChIKeyZCXGOCLCUSDCOT-UHFFFAOYSA-N
XLogP6.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.95
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide (CID 118307525) is 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)c1.
What is the InChIKey of 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide?
The InChIKey is ZCXGOCLCUSDCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2S/c1-15-10-17(13-20(11-15)30-23-29-9-8-22(31-23)24(26,27)28)16-4-2-6-19(12-16)32-35(33,34)21-7-3-5-18(25)14-21/h2-14,32H,1H3,(H,29,30,31).
What are the key properties of 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide?
3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide has a molecular weight of 518.95 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 118307525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).