4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C26H24F3N3O2S — CID 10413607

IUPAC4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C26H24F3N3O2S/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-17-25(26(27,28)29)31-32(24)22-13-15-23(16-14-22)35(30,33)34/h5-17H,2-4H2,1H3,(H2,30,33,34)
InChIKeyNCOBIBSTMVBGLQ-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.22
Rot. Bonds7

About 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10413607) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10413607
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIInChI=1S/C26H24F3N3O2S/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-17-25(26(27,28)29)31-32(24)22-13-15-23(16-14-22)35(30,33)34/h5-17H,2-4H2,1H3,(H2,30,33,34)
InChIKeyNCOBIBSTMVBGLQ-UHFFFAOYSA-N
XLogP6.22
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10413607) is 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCCCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(S(N)(=O)=O)cc3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is NCOBIBSTMVBGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c1-2-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-17-25(26(27,28)29)31-32(24)22-13-15-23(16-14-22)35(30,33)34/h5-17H,2-4H2,1H3,(H2,30,33,34).
What are the key properties of 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 499.56 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10413607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).