N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide

C21H18F3NO4S2 — CID 20962805

IUPACN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)cc1
InChIInChI=1S/C21H18F3NO4S2/c1-29-16-7-9-17(10-8-16)31(27,28)19(18-6-3-11-30-18)13-25-20(26)14-4-2-5-15(12-14)21(22,23)24/h2-12,19H,13H2,1H3,(H,25,26)
InChIKeyKCCPZSFOHRXHGC-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.72
Rot. Bonds7

About N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide

N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 20962805) 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]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
PubChem CID20962805
Molecular FormulaC21H18F3NO4S2
Molecular Weight469.51 g/mol
Exact Mass469.06
IUPAC NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)cc1
InChIInChI=1S/C21H18F3NO4S2/c1-29-16-7-9-17(10-8-16)31(27,28)19(18-6-3-11-30-18)13-25-20(26)14-4-2-5-15(12-14)21(22,23)24/h2-12,19H,13H2,1H3,(H,25,26)
InChIKeyKCCPZSFOHRXHGC-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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Related Compounds

N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 40817881
3-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268528
N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
CID 22584101
3,4-dimethoxy-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 92693452
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 110889483
N-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3-fluorobenzamide
CID 27546075
N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3-fluorobenzamide
CID 22581594
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]cyclopropanecarboxamide
CID 26792423
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
2-(4-ethoxyphenyl)-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 26792473
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide (CID 20962805) is N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide is COc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KCCPZSFOHRXHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4S2/c1-29-16-7-9-17(10-8-16)31(27,28)19(18-6-3-11-30-18)13-25-20(26)14-4-2-5-15(12-14)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]-3-(trifluoromethyl)benzamide?
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 20962805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).