N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide

C28H28F3N3O3S — CID 68721263

IUPACN-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide
SMILESCCC(CC)Oc1cccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H28F3N3O3S/c1-3-24(4-2)37-25-10-8-9-23(17-25)34(38(35,36)26-11-6-5-7-12-26)19-21-18-32-33-27(21)20-13-15-22(16-14-20)28(29,30)31/h5-18,24H,3-4,19H2,1-2H3,(H,32,33)
InChIKeyUSDYTYADKMBUOM-UHFFFAOYSA-N
MW543.61 g/mol
LogP7.06
Rot. Bonds10

About N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide

N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide (PubChem CID 68721263) has the molecular formula C28H28F3N3O3S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide
PubChem CID68721263
Molecular FormulaC28H28F3N3O3S
Molecular Weight543.61 g/mol
Exact Mass543.18
IUPAC NameN-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide
SMILESCCC(CC)Oc1cccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H28F3N3O3S/c1-3-24(4-2)37-25-10-8-9-23(17-25)34(38(35,36)26-11-6-5-7-12-26)19-21-18-32-33-27(21)20-13-15-22(16-14-20)28(29,30)31/h5-18,24H,3-4,19H2,1-2H3,(H,32,33)
InChIKeyUSDYTYADKMBUOM-UHFFFAOYSA-N
XLogP7.06
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide (CID 68721263) is N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide is CCC(CC)Oc1cccc(N(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is USDYTYADKMBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3S/c1-3-24(4-2)37-25-10-8-9-23(17-25)34(38(35,36)26-11-6-5-7-12-26)19-21-18-32-33-27(21)20-13-15-22(16-14-20)28(29,30)31/h5-18,24H,3-4,19H2,1-2H3,(H,32,33).
What are the key properties of N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide?
N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 543.61 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pentan-3-yloxyphenyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 68721263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).