N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C26H24F3N3O3S — CID 156596323

IUPACN-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-17-4-6-20(7-5-17)24-16-25(26(27,28)29)30-32(24)21-10-14-23(15-11-21)36(33,34)31-18(2)19-8-12-22(35-3)13-9-19/h4-16,18,31H,1-3H3
InChIKeyVCWGFHHUIAGQGH-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.91
Rot. Bonds7

About N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 156596323) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID156596323
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC NameN-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H24F3N3O3S/c1-17-4-6-20(7-5-17)24-16-25(26(27,28)29)30-32(24)21-10-14-23(15-11-21)36(33,34)31-18(2)19-8-12-22(35-3)13-9-19/h4-16,18,31H,1-3H3
InChIKeyVCWGFHHUIAGQGH-UHFFFAOYSA-N
XLogP5.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 156596323) is N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is VCWGFHHUIAGQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-17-4-6-20(7-5-17)24-16-25(26(27,28)29)30-32(24)21-10-14-23(15-11-21)36(33,34)31-18(2)19-8-12-22(35-3)13-9-19/h4-16,18,31H,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 515.56 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethyl]-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 156596323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).