N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide

C21H18F3NO4S2 — CID 18565050

IUPACN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2ccccc2C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C21H18F3NO4S2/c1-29-14-8-10-15(11-9-14)31(27,28)19(18-7-4-12-30-18)13-25-20(26)16-5-2-3-6-17(16)21(22,23)24/h2-12,19H,13H2,1H3,(H,25,26)
InChIKeyBOQPSKMOKRQPEN-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide

N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide (PubChem CID 18565050) has the molecular formula C21H18F3NO4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide
PubChem CID18565050
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2ccccc2C(F)(F)F)c2cccs2)cc1
InChIInChI=1S/C21H18F3NO4S2/c1-29-14-8-10-15(11-9-14)31(27,28)19(18-7-4-12-30-18)13-25-20(26)16-5-2-3-6-17(16)21(22,23)24/h2-12,19H,13H2,1H3,(H,25,26)
InChIKeyBOQPSKMOKRQPEN-UHFFFAOYSA-N
XLogP4.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide (CID 18565050) is N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide is COc1ccc(S(=O)(=O)C(CNC(=O)c2ccccc2C(F)(F)F)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is BOQPSKMOKRQPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c1-29-14-8-10-15(11-9-14)31(27,28)19(18-7-4-12-30-18)13-25-20(26)16-5-2-3-6-17(16)21(22,23)24/h2-12,19H,13H2,1H3,(H,25,26).
What are the key properties of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide?
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 469.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 18565050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).