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

C26H18F4N2O3S2 — CID 66906506

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccc(-c3cnco3)c2)sc2ccccc12
InChIInChI=1S/C26H18F4N2O3S2/c1-16-20-7-2-3-8-24(20)36-25(16)32(14-17-9-10-22(27)21(11-17)26(28,29)30)37(33,34)19-6-4-5-18(12-19)23-13-31-15-35-23/h2-13,15H,14H2,1H3
InChIKeyCNQFWUCGQZTJET-UHFFFAOYSA-N
MW546.57 g/mol
LogP7.42
Rot. Bonds6

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

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 66906506) has the molecular formula C26H18F4N2O3S2 and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID66906506
Molecular FormulaC26H18F4N2O3S2
Molecular Weight546.57 g/mol
Exact Mass546.07
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccc(-c3cnco3)c2)sc2ccccc12
InChIInChI=1S/C26H18F4N2O3S2/c1-16-20-7-2-3-8-24(20)36-25(16)32(14-17-9-10-22(27)21(11-17)26(28,29)30)37(33,34)19-6-4-5-18(12-19)23-13-31-15-35-23/h2-13,15H,14H2,1H3
InChIKeyCNQFWUCGQZTJET-UHFFFAOYSA-N
XLogP7.42
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide (CID 66906506) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide is Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2cccc(-c3cnco3)c2)sc2ccccc12.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is CNQFWUCGQZTJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N2O3S2/c1-16-20-7-2-3-8-24(20)36-25(16)32(14-17-9-10-22(27)21(11-17)26(28,29)30)37(33,34)19-6-4-5-18(12-19)23-13-31-15-35-23/h2-13,15H,14H2,1H3.
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 546.57 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 66906506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).