3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide

C12H18N2O2S — CID 113266704

IUPAC3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
SMILESCCS(=O)CCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-3-17(16)7-6-14-12(15)10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyXIDQLGITOHAOPU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.08
Rot. Bonds5

About 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide

3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide (PubChem CID 113266704) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
PubChem CID113266704
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide
SMILESCCS(=O)CCNC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-3-17(16)7-6-14-12(15)10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15)
InChIKeyXIDQLGITOHAOPU-UHFFFAOYSA-N
XLogP1.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methyl-N-(2-methylprop-2-enyl)benzamide
CID 114614951
2-(aminomethyl)-N-(2-ethylsulfinylethyl)pyridine-4-carboxamide
CID 104844461
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
3-amino-4-methyl-N-pent-3-ynylbenzamide
CID 116642528
3-amino-N-(2-butoxyethyl)-4-methylbenzamide
CID 61169083
3-amino-N-[2-(dimethylamino)-2-methylpropyl]-4-methylbenzamide
CID 54979034
N-(2-ethylsulfinylethyl)-3-fluoro-4-nitrobenzamide
CID 115627360
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
CID 115430375

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide?
The IUPAC name of 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide (CID 113266704) is 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide?
The canonical SMILES for 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide is CCS(=O)CCNC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide?
The InChIKey is XIDQLGITOHAOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-17(16)7-6-14-12(15)10-5-4-9(2)11(13)8-10/h4-5,8H,3,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide?
3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide has a molecular weight of 254.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-ethylsulfinylethyl)-4-methylbenzamide is sourced from PubChem (CID 113266704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).