N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

C17H15ClF3N3O3S — CID 51042670

IUPACN-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(Cl)c2)C1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H15ClF3N3O3S/c18-12-2-1-3-13(6-12)28(26,27)14-4-10(5-14)7-22-15(25)11-8-23-16(24-9-11)17(19,20)21/h1-3,6,8-10,14H,4-5,7H2,(H,22,25)
InChIKeyGZMCYUQSWLWRQR-UHFFFAOYSA-N
MW433.84 g/mol
LogP3.13
Rot. Bonds5

About N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide

N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 51042670) has the molecular formula C17H15ClF3N3O3S and a molecular weight of 433.84 g/mol. Its IUPAC name is N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID51042670
Molecular FormulaC17H15ClF3N3O3S
Molecular Weight433.84 g/mol
Exact Mass433.05
IUPAC NameN-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESO=C(NCC1CC(S(=O)(=O)c2cccc(Cl)c2)C1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H15ClF3N3O3S/c18-12-2-1-3-13(6-12)28(26,27)14-4-10(5-14)7-22-15(25)11-8-23-16(24-9-11)17(19,20)21/h1-3,6,8-10,14H,4-5,7H2,(H,22,25)
InChIKeyGZMCYUQSWLWRQR-UHFFFAOYSA-N
XLogP3.13
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.84
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide (CID 51042670) is N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is O=C(NCC1CC(S(=O)(=O)c2cccc(Cl)c2)C1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is GZMCYUQSWLWRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3S/c18-12-2-1-3-13(6-12)28(26,27)14-4-10(5-14)7-22-15(25)11-8-23-16(24-9-11)17(19,20)21/h1-3,6,8-10,14H,4-5,7H2,(H,22,25).
What are the key properties of N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide?
N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 433.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chlorophenyl)sulfonylcyclobutyl]methyl]-2-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 51042670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).