N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

C16H13F4N3O5S — CID 135202706

IUPACN-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NS(=O)(=O)C3CC3)ccc2F)c1=O
InChIInChI=1S/C16H13F4N3O5S/c1-22-12(16(18,19)20)7-13(24)23(15(22)26)11-6-8(2-5-10(11)17)14(25)21-29(27,28)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,21,25)
InChIKeyPWMQXKCBBHXEQD-UHFFFAOYSA-N
MW435.36 g/mol
LogP0.92
Rot. Bonds4

About N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide

N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (PubChem CID 135202706) has the molecular formula C16H13F4N3O5S and a molecular weight of 435.36 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
PubChem CID135202706
Molecular FormulaC16H13F4N3O5S
Molecular Weight435.36 g/mol
Exact Mass435.05
IUPAC NameN-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NS(=O)(=O)C3CC3)ccc2F)c1=O
InChIInChI=1S/C16H13F4N3O5S/c1-22-12(16(18,19)20)7-13(24)23(15(22)26)11-6-8(2-5-10(11)17)14(25)21-29(27,28)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,21,25)
InChIKeyPWMQXKCBBHXEQD-UHFFFAOYSA-N
XLogP0.92
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
N-(tert-butylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620565
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-(dimethylsulfamoyl)acetamide
CID 142226573
N-(butan-2-ylsulfamoyl)-2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 18620569
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265543
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfonyl-1-methyl-1-propan-2-ylurea
CID 58709437
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612
N-cyclopropylsulfonyl-1-methylindole-6-carboxamide
CID 155553847
N-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-methylsulfonyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 59092919

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide (CID 135202706) is N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NS(=O)(=O)C3CC3)ccc2F)c1=O.
What is the InChIKey of N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
The InChIKey is PWMQXKCBBHXEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O5S/c1-22-12(16(18,19)20)7-13(24)23(15(22)26)11-6-8(2-5-10(11)17)14(25)21-29(27,28)9-3-4-9/h2,5-7,9H,3-4H2,1H3,(H,21,25).
What are the key properties of N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide?
N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide has a molecular weight of 435.36 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide is sourced from PubChem (CID 135202706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).