3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

C17H13F3N4O3S — CID 11774222

IUPAC3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-6-4-12(5-7-13)24-16-9-15(22-10-23-16)11-2-1-3-14(8-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyVFKWROLEOAAKOY-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.43
Rot. Bonds5

About 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide

3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11774222) has the molecular formula C17H13F3N4O3S and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID11774222
Molecular FormulaC17H13F3N4O3S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-6-4-12(5-7-13)24-16-9-15(22-10-23-16)11-2-1-3-14(8-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24)
InChIKeyVFKWROLEOAAKOY-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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Related Compounds

(3-{[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino}phenyl)methanesulfonamide
CID 25104564
1-[4-[methyl-[2-[(3-Sulfamoylphenyl)amino]pyrimidin-4-Yl]amino]phenyl]-3-[4-(Trifluoromethyloxy)phenyl]urea
CID 5329829
Urea deriv. 24
CID 5329830
6-(3-(methylsulfonyl)phenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11165739
6-(3-aminophenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11336923
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
N-(4-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)phenyl)methanesulfonamide
CID 42628828
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzenesulfonamide
CID 42635272
3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide (CID 11774222) is 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1.
What is the InChIKey of 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is VFKWROLEOAAKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)27-13-6-4-12(5-7-13)24-16-9-15(22-10-23-16)11-2-1-3-14(8-11)28(21,25)26/h1-10H,(H2,21,25,26)(H,22,23,24).
What are the key properties of 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide?
3-[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 3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).