4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide

C30H22F3N3O4S — CID 68880136

IUPAC4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H22F3N3O4S/c31-30(32,33)27-19-26(20-7-3-1-4-8-20)36(34-27)24-15-17-25(18-16-24)41(39,40)35-29(38)23-13-11-22(12-14-23)28(37)21-9-5-2-6-10-21/h2-3,5-19H,1,4H2,(H,35,38)
InChIKeyBFOXZFJLZYXOFC-UHFFFAOYSA-N
MW577.58 g/mol
LogP5.97
Rot. Bonds7

About 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide

4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide (PubChem CID 68880136) has the molecular formula C30H22F3N3O4S and a molecular weight of 577.58 g/mol. Its IUPAC name is 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide
PubChem CID68880136
Molecular FormulaC30H22F3N3O4S
Molecular Weight577.58 g/mol
Exact Mass577.13
IUPAC Name4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H22F3N3O4S/c31-30(32,33)27-19-26(20-7-3-1-4-8-20)36(34-27)24-15-17-25(18-16-24)41(39,40)35-29(38)23-13-11-22(12-14-23)28(37)21-9-5-2-6-10-21/h2-3,5-19H,1,4H2,(H,35,38)
InChIKeyBFOXZFJLZYXOFC-UHFFFAOYSA-N
XLogP5.97
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide?
The IUPAC name of 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide (CID 68880136) is 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide?
The canonical SMILES for 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide?
The InChIKey is BFOXZFJLZYXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O4S/c31-30(32,33)27-19-26(20-7-3-1-4-8-20)36(34-27)24-15-17-25(18-16-24)41(39,40)35-29(38)23-13-11-22(12-14-23)28(37)21-9-5-2-6-10-21/h2-3,5-19H,1,4H2,(H,35,38).
What are the key properties of 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide?
4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide has a molecular weight of 577.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 68880136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).