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

C29H22F3N3O3S — CID 68879662

IUPACN-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H22F3N3O3S/c30-29(31,32)27-19-26(22-9-5-2-6-10-22)35(33-27)24-15-17-25(18-16-24)39(37,38)34-28(36)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1,3-5,7-19H,2,6H2,(H,34,36)
InChIKeyYSDZQDFFOVIKBO-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.41
Rot. Bonds6

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

N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide (PubChem CID 68879662) has the molecular formula C29H22F3N3O3S and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide
PubChem CID68879662
Molecular FormulaC29H22F3N3O3S
Molecular Weight549.57 g/mol
Exact Mass549.13
IUPAC NameN-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H22F3N3O3S/c30-29(31,32)27-19-26(22-9-5-2-6-10-22)35(33-27)24-15-17-25(18-16-24)39(37,38)34-28(36)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1,3-5,7-19H,2,6H2,(H,34,36)
InChIKeyYSDZQDFFOVIKBO-UHFFFAOYSA-N
XLogP6.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide?
The IUPAC name of N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide (CID 68879662) is N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide.
What is the SMILES notation for N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide?
The canonical SMILES for N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide is O=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide?
The InChIKey is YSDZQDFFOVIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N3O3S/c30-29(31,32)27-19-26(22-9-5-2-6-10-22)35(33-27)24-15-17-25(18-16-24)39(37,38)34-28(36)23-13-11-21(12-14-23)20-7-3-1-4-8-20/h1,3-5,7-19H,2,6H2,(H,34,36).
What are the key properties of N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide?
N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide has a molecular weight of 549.57 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyclohexa-1,5-dien-1-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonyl-4-phenylbenzamide is sourced from PubChem (CID 68879662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).