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

C19H16F3N3O4S — CID 143109363

IUPACN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C19H16F3N3O4S/c1-28-16-11-17(29-2)24-18(23-16)12-6-8-14(9-7-12)25-30(26,27)15-5-3-4-13(10-15)19(20,21)22/h3-11,25H,1-2H3
InChIKeyVQLOXWIYBYCKKS-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.98
Rot. Bonds6

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

N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 143109363) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID143109363
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC NameN-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C19H16F3N3O4S/c1-28-16-11-17(29-2)24-18(23-16)12-6-8-14(9-7-12)25-30(26,27)15-5-3-4-13(10-15)19(20,21)22/h3-11,25H,1-2H3
InChIKeyVQLOXWIYBYCKKS-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-(benzenesulfonamido)-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 1818542
N'-(benzenesulfonyl)-N-(6-methoxypyrimidin-4-yl)benzenecarboximidamide
CID 2202994
N-Cyclopropylmethyl-4-(4,6-dimethoxy-pyrimidin-2-ylamino)-2-trifluoromethyl-benzenesulfonamide
CID 24948181
4-(4,6-Dimethoxypyrimidin-2-yl)aniline
CID 2736212
4,6-dimethoxy-N-[4-(trifluoromethyl)phenyl]-5-pyrimidinesulfonamide
CID 3842365
N-{4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}-4-methylbenzenesulfonamide
CID 4254025
N-(6-methoxy-4-pyrimidinyl)-N'-(phenylsulfonyl)benzenecarboximidamide
CID 5648465
N-[4-[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-4-tert-butylbenzenesulfonamide
CID 3648197
1-(2,4-Difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea
CID 4098176
N-(4-((6-methoxy-2-methylpyrimidin-4-yl)amino)phenyl)-3-methylbenzenesulfonamide
CID 42474707
4,6-Dimethoxy-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]pyrimidine
CID 4383510
1-[4-[[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methylsulfanyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 4684383

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 143109363) is N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cc(OC)nc(-c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VQLOXWIYBYCKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-28-16-11-17(29-2)24-18(23-16)12-6-8-14(9-7-12)25-30(26,27)15-5-3-4-13(10-15)19(20,21)22/h3-11,25H,1-2H3.
What are the key properties of N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)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 N-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 143109363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).