3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide

C21H21NO3S2 — CID 9181313

IUPAC3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-15-8-10-17(11-9-15)19(27(24,25)20-7-4-12-26-20)14-22-21(23)18-6-3-5-16(2)13-18/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyMVJAOEYUHQITPQ-IBGZPJMESA-N
MW399.54 g/mol
LogP4.31
Rot. Bonds6

About 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide

3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide (PubChem CID 9181313) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
PubChem CID9181313
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
SMILESCc1ccc([C@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21NO3S2/c1-15-8-10-17(11-9-15)19(27(24,25)20-7-4-12-26-20)14-22-21(23)18-6-3-5-16(2)13-18/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyMVJAOEYUHQITPQ-IBGZPJMESA-N
XLogP4.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
CID 9183081
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181381
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
3-chloro-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9169004
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 44649417
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N'-cyclopropyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9181764
4-fluoro-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649058
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The IUPAC name of 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide (CID 9181313) is 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The canonical SMILES for 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide is Cc1ccc([C@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The InChIKey is MVJAOEYUHQITPQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-15-8-10-17(11-9-15)19(27(24,25)20-7-4-12-26-20)14-22-21(23)18-6-3-5-16(2)13-18/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide is sourced from PubChem (CID 9181313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).