3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C17H13F3N4O2S — CID 129010761

IUPAC3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)15-7-8-22-16(24-15)23-13-5-1-3-11(9-13)12-4-2-6-14(10-12)27(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyKIYHQGGFXRYSJS-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.55
Rot. Bonds4

About 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide

3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 129010761) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID129010761
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C17H13F3N4O2S/c18-17(19,20)15-7-8-22-16(24-15)23-13-5-1-3-11(9-13)12-4-2-6-14(10-12)27(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyKIYHQGGFXRYSJS-UHFFFAOYSA-N
XLogP3.55
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 129010761) is 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is KIYHQGGFXRYSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-17(19,20)15-7-8-22-16(24-15)23-13-5-1-3-11(9-13)12-4-2-6-14(10-12)27(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24).
What are the key properties of 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 394.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 129010761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).