N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C23H17F3N2O3S2 — CID 121145045

IUPACN-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Oc2nccs2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-3-1-2-18(14-19)17-6-10-21(11-7-17)33(29,30)28-15-16-4-8-20(9-5-16)31-22-27-12-13-32-22/h1-14,28H,15H2
InChIKeyKHRGQQCCFKRMPL-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.10
Rot. Bonds7

About N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide

N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 121145045) has the molecular formula C23H17F3N2O3S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID121145045
Molecular FormulaC23H17F3N2O3S2
Molecular Weight490.53 g/mol
Exact Mass490.06
IUPAC NameN-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(Oc2nccs2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-3-1-2-18(14-19)17-6-10-21(11-7-17)33(29,30)28-15-16-4-8-20(9-5-16)31-22-27-12-13-32-22/h1-14,28H,15H2
InChIKeyKHRGQQCCFKRMPL-UHFFFAOYSA-N
XLogP6.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 3778780
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 5156507
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
CID 131866586
CID 131866586
sodium 4-[3-(trifluoromethyl)phenyl]benzenesulfonate
CID 46741398
4-chloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
CID 31113443
3,4-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 47009155
3-[4-[[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]phenyl]benzoic acid
CID 57497768
N-[(3-pyridin-2-yloxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90596443
4-methoxy-N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 54774003
3,4-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3520155

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 121145045) is N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(NCc1ccc(Oc2nccs2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is KHRGQQCCFKRMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S2/c24-23(25,26)19-3-1-2-18(14-19)17-6-10-21(11-7-17)33(29,30)28-15-16-4-8-20(9-5-16)31-22-27-12-13-32-22/h1-14,28H,15H2.
What are the key properties of N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 490.53 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-thiazol-2-yloxy)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 121145045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).