4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

C17H13F3N4O3S — CID 42635272

IUPAC4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-5-3-12(4-6-13)24-16-9-15(22-10-23-16)11-1-7-14(8-2-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyZSQPHGUWLPMJKW-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.43
Rot. Bonds5

About 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 42635272) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID42635272
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-5-3-12(4-6-13)24-16-9-15(22-10-23-16)11-1-7-14(8-2-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyZSQPHGUWLPMJKW-UHFFFAOYSA-N
XLogP3.43
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (CID 42635272) is 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1.
What is the InChIKey of 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ZSQPHGUWLPMJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-5-3-12(4-6-13)24-16-9-15(22-10-23-16)11-1-7-14(8-2-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24).
What are the key properties of 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 410.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 42635272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).