N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide

C17H19NO2S — CID 107854785

IUPACN-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
SMILESCOc1cccc(CCNC(=O)c2cc(S)ccc2C)c1
InChIInChI=1S/C17H19NO2S/c1-12-6-7-15(21)11-16(12)17(19)18-9-8-13-4-3-5-14(10-13)20-2/h3-7,10-11,21H,8-9H2,1-2H3,(H,18,19)
InChIKeySXTMNKDEENFPTK-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.26
Rot. Bonds5

About N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide

N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107854785) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107854785
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
SMILESCOc1cccc(CCNC(=O)c2cc(S)ccc2C)c1
InChIInChI=1S/C17H19NO2S/c1-12-6-7-15(21)11-16(12)17(19)18-9-8-13-4-3-5-14(10-13)20-2/h3-7,10-11,21H,8-9H2,1-2H3,(H,18,19)
InChIKeySXTMNKDEENFPTK-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
2-amino-4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107843328
2,5-difluoro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761695
N-[2-(3,5-difluorophenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107028507
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
CID 107028207
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
3,5-dibromo-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 107980616
3-N-(2-methoxyethyl)-1-N-[2-(3-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109052520
4-(aminomethyl)-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 103794996
4-chloro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 113098173
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide (CID 107854785) is N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide is COc1cccc(CCNC(=O)c2cc(S)ccc2C)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is SXTMNKDEENFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-6-7-15(21)11-16(12)17(19)18-9-8-13-4-3-5-14(10-13)20-2/h3-7,10-11,21H,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide?
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 301.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107854785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).