4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide

C12H18N2O3S2 — CID 63658099

IUPAC4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
SMILESCCNC(=O)c1ccc(N)c(SCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S2/c1-3-14-12(15)9-4-5-10(13)11(8-9)18-6-7-19(2,16)17/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyIQFMLTGZLHYORU-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.16
Rot. Bonds6

About 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide

4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide (PubChem CID 63658099) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
PubChem CID63658099
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
SMILESCCNC(=O)c1ccc(N)c(SCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S2/c1-3-14-12(15)9-4-5-10(13)11(8-9)18-6-7-19(2,16)17/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyIQFMLTGZLHYORU-UHFFFAOYSA-N
XLogP1.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
CID 79682265
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
CID 114790171
4-bromo-2-(2-methylsulfonylethylsulfanyl)aniline
CID 65342550
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
4-amino-N-ethyl-3-(3-methylphenyl)sulfanylbenzamide
CID 63358524
4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 104602752
4-amino-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54932022
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylbenzamide
CID 106921684
4-amino-3-(3-methoxypropylsulfanyl)-N-methylbenzamide
CID 63856095
4-amino-N-ethyl-3-(2-methylsulfanylanilino)benzamide
CID 107643460
4-amino-N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]benzamide
CID 63981201

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide?
The IUPAC name of 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide (CID 63658099) is 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide?
The canonical SMILES for 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide is CCNC(=O)c1ccc(N)c(SCCS(C)(=O)=O)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide?
The InChIKey is IQFMLTGZLHYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-14-12(15)9-4-5-10(13)11(8-9)18-6-7-19(2,16)17/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide?
4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide has a molecular weight of 302.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide is sourced from PubChem (CID 63658099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).