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

C21H21NO4S2 — CID 43981238

IUPACN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C)c2)c2cccs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-5-3-6-16(13-15)21(23)22-14-20(19-7-4-12-27-19)28(24,25)18-10-8-17(26-2)9-11-18/h3-13,20H,14H2,1-2H3,(H,22,23)
InChIKeyIMCDBLULQUPURO-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.01
Rot. Bonds7

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

N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide (PubChem CID 43981238) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
PubChem CID43981238
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC NameN-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
SMILESCOc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C)c2)c2cccs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-5-3-6-16(13-15)21(23)22-14-20(19-7-4-12-27-19)28(24,25)18-10-8-17(26-2)9-11-18/h3-13,20H,14H2,1-2H3,(H,22,23)
InChIKeyIMCDBLULQUPURO-UHFFFAOYSA-N
XLogP4.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 20962805
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
CID 9183081
3,4-dimethoxy-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 92693452
3-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268528
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(4-methylphenoxy)acetamide
CID 20962834
ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 110315195
N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,4-dimethoxybenzamide
CID 22584101
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]cyclopropanecarboxamide
CID 26792423
2-(4-ethoxyphenyl)-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 26792473
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide (CID 43981238) is N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide is COc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(C)c2)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide?
The InChIKey is IMCDBLULQUPURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-15-5-3-6-16(13-15)21(23)22-14-20(19-7-4-12-27-19)28(24,25)18-10-8-17(26-2)9-11-18/h3-13,20H,14H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide?
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 4.01, 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-methylbenzamide is sourced from PubChem (CID 43981238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).