N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

C18H14F3N3O4S2 — CID 4228779

IUPACN-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(O)c1
InChIInChI=1S/C18H14F3N3O4S2/c19-18(20,21)15-10-13(14-5-2-7-29-14)23-17(24-15)30(27,28)8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26)
InChIKeyKSQOOYZZPJZTGV-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.73
Rot. Bonds6

About N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide

N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (PubChem CID 4228779) has the molecular formula C18H14F3N3O4S2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.

Molecular Properties

Compound NameN-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
PubChem CID4228779
Molecular FormulaC18H14F3N3O4S2
Molecular Weight457.46 g/mol
Exact Mass457.04
IUPAC NameN-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(O)c1
InChIInChI=1S/C18H14F3N3O4S2/c19-18(20,21)15-10-13(14-5-2-7-29-14)23-17(24-15)30(27,28)8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26)
InChIKeyKSQOOYZZPJZTGV-UHFFFAOYSA-N
XLogP3.73
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The IUPAC name of N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide (CID 4228779) is N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide.
What is the SMILES notation for N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The canonical SMILES for N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cccc(O)c1.
What is the InChIKey of N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
The InChIKey is KSQOOYZZPJZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S2/c19-18(20,21)15-10-13(14-5-2-7-29-14)23-17(24-15)30(27,28)8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26).
What are the key properties of N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide?
N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide has a molecular weight of 457.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxyphenyl)-3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanamide is sourced from PubChem (CID 4228779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).