N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide

C16H17NO2S — CID 107025835

IUPACN-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide
SMILESCCOc1cccc(NC(=O)c2cc(S)ccc2C)c1
InChIInChI=1S/C16H17NO2S/c1-3-19-13-6-4-5-12(9-13)17-16(18)15-10-14(20)8-7-11(15)2/h4-10,20H,3H2,1-2H3,(H,17,18)
InChIKeyRXEKOXKAVWTSJJ-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.93
Rot. Bonds4

About N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide

N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107025835) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107025835
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide
SMILESCCOc1cccc(NC(=O)c2cc(S)ccc2C)c1
InChIInChI=1S/C16H17NO2S/c1-3-19-13-6-4-5-12(9-13)17-16(18)15-10-14(20)8-7-11(15)2/h4-10,20H,3H2,1-2H3,(H,17,18)
InChIKeyRXEKOXKAVWTSJJ-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.93
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

2-amino-N-(3-ethoxyphenyl)-3-methylbenzamide
CID 61103168
4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide
CID 107025832
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
4-chloro-N-(3-ethoxyphenyl)-2-fluorobenzamide
CID 47311708
N-(3-ethoxyphenyl)-2-iodo-4-methylbenzamide
CID 100526929
N-(3-ethoxyphenyl)-2-hydrazinylbenzamide
CID 62247314
5-amino-N-(3-butoxyphenyl)-2-methylbenzamide;hydrochloride
CID 120625137
N-(3-ethoxyphenyl)-5-fluoro-2-hydroxybenzamide
CID 71459065
2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
CID 107019829
N-(3-ethoxyphenyl)-2,3-difluoropyridine-4-carboxamide
CID 105380453
2-bromo-N-(3-ethoxyphenyl)-5-iodobenzamide
CID 103989258
N-(3-ethoxyphenyl)-3-methyl-4-(methylamino)benzamide
CID 63213981

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide (CID 107025835) is N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide is CCOc1cccc(NC(=O)c2cc(S)ccc2C)c1.
What is the InChIKey of N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is RXEKOXKAVWTSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-3-19-13-6-4-5-12(9-13)17-16(18)15-10-14(20)8-7-11(15)2/h4-10,20H,3H2,1-2H3,(H,17,18).
What are the key properties of N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide?
N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 287.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107025835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).