N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide

C25H20F3N5O4S — CID 22103773

IUPACN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C25H20F3N5O4S/c1-15-16(2)37-31-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyKPHSNWGHQFZKIV-UHFFFAOYSA-N
MW543.53 g/mol
LogP5.68
Rot. Bonds7

About N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 22103773) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
PubChem CID22103773
Molecular FormulaC25H20F3N5O4S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC NameN-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide
SMILESCc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C
InChIInChI=1S/C25H20F3N5O4S/c1-15-16(2)37-31-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13H,14H2,1-2H3,(H,31,32)
InChIKeyKPHSNWGHQFZKIV-UHFFFAOYSA-N
XLogP5.68
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide (CID 22103773) is N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide is Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C.
What is the InChIKey of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is KPHSNWGHQFZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c1-15-16(2)37-31-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13H,14H2,1-2H3,(H,31,32).
What are the key properties of N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide?
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 543.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22103773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).