N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide

C21H21NO4S2 — CID 9183081

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-5-3-6-17(13-15)21(23)22-14-19(16-8-10-18(26-2)11-9-16)28(24,25)20-7-4-12-27-20/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyKDHCXISCPMRZJP-LJQANCHMSA-N
MW415.54 g/mol
LogP4.01
Rot. Bonds7

About N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide

N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide (PubChem CID 9183081) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
PubChem CID9183081
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H21NO4S2/c1-15-5-3-6-17(13-15)21(23)22-14-19(16-8-10-18(26-2)11-9-16)28(24,25)20-7-4-12-27-20/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m1/s1
InChIKeyKDHCXISCPMRZJP-LJQANCHMSA-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

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-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238
3,4-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9181348
N-(2-phenyl-2-thiophen-2-ylsulfonylethyl)benzamide
CID 44649043
2-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9183001
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]butanamide
CID 9182900
1-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-propylurea
CID 9183165
3-chloro-N-[(2R)-2-phenyl-2-thiophen-2-ylsulfonylethyl]benzamide
CID 9169004
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]cyclopropanecarboxamide
CID 9182921
N-[2-(4-fluorophenyl)-2-thiophen-2-ylsulfonylethyl]benzamide
CID 44649417
N-[(2S)-2-(4-methylphenyl)-2-thiophen-2-ylsulfonylethyl]acetamide
CID 9181107

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide (CID 9183081) is N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide is COc1ccc([C@@H](CNC(=O)c2cccc(C)c2)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide?
The InChIKey is KDHCXISCPMRZJP-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-15-5-3-6-17(13-15)21(23)22-14-19(16-8-10-18(26-2)11-9-16)28(24,25)20-7-4-12-27-20/h3-13,19H,14H2,1-2H3,(H,22,23)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide?
N-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-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-[(2S)-2-(4-methoxyphenyl)-2-thiophen-2-ylsulfonylethyl]-3-methylbenzamide is sourced from PubChem (CID 9183081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).