3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide

C22H23NO3S2 — CID 9181348

IUPAC3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
SMILESCc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H23NO3S2/c1-15-6-9-18(10-7-15)20(28(25,26)21-5-4-12-27-21)14-23-22(24)19-11-8-16(2)17(3)13-19/h4-13,20H,14H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyYYIMATOKRLEPQN-HXUWFJFHSA-N
MW413.56 g/mol
LogP4.62
Rot. Bonds6

About 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide

3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide (PubChem CID 9181348) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
PubChem CID9181348
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
SMILESCc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C22H23NO3S2/c1-15-6-9-18(10-7-15)20(28(25,26)21-5-4-12-27-21)14-23-22(24)19-11-8-16(2)17(3)13-19/h4-13,20H,14H2,1-3H3,(H,23,24)/t20-/m1/s1
InChIKeyYYIMATOKRLEPQN-HXUWFJFHSA-N
XLogP4.62
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181313
3-methoxy-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181381
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
CID 9183081
N'-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N-propyloxamide
CID 9181718
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]-N'-propan-2-yloxamide
CID 9181738
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 44649417
4-fluoro-N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649058
3-chloro-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9169004
N'-cyclopropyl-N-[(2R)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]oxamide
CID 9181764
N-[(2R)-2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]-2-methylbenzamide
CID 9182326

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide (CID 9181348) is 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide is Cc1ccc([C@@H](CNC(=O)c2ccc(C)c(C)c2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
The InChIKey is YYIMATOKRLEPQN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-15-6-9-18(10-7-15)20(28(25,26)21-5-4-12-27-21)14-23-22(24)19-11-8-16(2)17(3)13-19/h4-13,20H,14H2,1-3H3,(H,23,24)/t20-/m1/s1.
What are the key properties of 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide?
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide has a molecular weight of 413.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide is sourced from PubChem (CID 9181348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).