3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide

C19H16F3N3O4S — CID 44632791

IUPAC3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1OC
InChIInChI=1S/C19H16F3N3O4S/c1-28-16-8-7-12(9-17(16)29-2)30(26,27)25-18-10-15(23-11-24-18)13-5-3-4-6-14(13)19(20,21)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyPPJGHPCKEPFHSQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.98
Rot. Bonds6

About 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide

3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 44632791) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide
PubChem CID44632791
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1OC
InChIInChI=1S/C19H16F3N3O4S/c1-28-16-8-7-12(9-17(16)29-2)30(26,27)25-18-10-15(23-11-24-18)13-5-3-4-6-14(13)19(20,21)22/h3-11H,1-2H3,(H,23,24,25)
InChIKeyPPJGHPCKEPFHSQ-UHFFFAOYSA-N
XLogP3.98
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
3,4-dimethoxy-N-(5-phenyl-2-pyridinyl)benzenesulfonamide
CID 24995120
N-(5-tert-butyl-1H-pyrazol-3-yl)-3,4-dimethoxybenzenesulfonamide
CID 3256250
4-methoxy-5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]pyridine
CID 134628438
N-(5-anilino-2-pyridinyl)-3,4-dimethoxybenzenesulfonamide
CID 113031264
6-(3,4-dimethoxyphenyl)-N-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 72694345
N-(4-ethyl-2-pyridinyl)-3,4-dimethoxybenzenesulfonamide
CID 2812403
N-(6-ethoxypyrimidin-4-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 71795788
N-tert-butyl-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913394
3,4-dimethoxy-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43532732
3-cyano-4-(2-phenylphenoxy)-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 71720578
3,4-dimethoxy-N-(6-phenyl-3-pyridinyl)benzenesulfonamide
CID 110406353

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide (CID 44632791) is 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C(F)(F)F)ncn2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is PPJGHPCKEPFHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-28-16-8-7-12(9-17(16)29-2)30(26,27)25-18-10-15(23-11-24-18)13-5-3-4-6-14(13)19(20,21)22/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide?
3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 44632791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).