N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

C21H22F3N3O3S2 — CID 2819955

IUPACN-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C21H22F3N3O3S2/c1-4-27(11-12-32(29,30)15-7-5-14(2)6-8-15)20(28)18-10-9-17(31-18)16-13-19(21(22,23)24)25-26(16)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyJVUXNOPMPBRDMT-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.41
Rot. Bonds7

About N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 2819955) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
PubChem CID2819955
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC NameN-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
SMILESCCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1
InChIInChI=1S/C21H22F3N3O3S2/c1-4-27(11-12-32(29,30)15-7-5-14(2)6-8-15)20(28)18-10-9-17(31-18)16-13-19(21(22,23)24)25-26(16)3/h5-10,13H,4,11-12H2,1-3H3
InChIKeyJVUXNOPMPBRDMT-UHFFFAOYSA-N
XLogP4.41
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (CID 2819955) is N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1.
What is the InChIKey of N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is JVUXNOPMPBRDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-4-27(11-12-32(29,30)15-7-5-14(2)6-8-15)20(28)18-10-9-17(31-18)16-13-19(21(22,23)24)25-26(16)3/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?
N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 485.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-(4-methylphenyl)sulfonylethyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2819955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).