3-amino-4-(methylsulfinylmethyl)benzamide

C9H12N2O2S — CID 61289265

IUPAC3-amino-4-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C9H12N2O2S/c1-14(13)5-7-3-2-6(9(11)12)4-8(7)10/h2-4H,5,10H2,1H3,(H2,11,12)
InChIKeyWQSUCXNCMINASJ-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.25
Rot. Bonds3

About 3-amino-4-(methylsulfinylmethyl)benzamide

3-amino-4-(methylsulfinylmethyl)benzamide (PubChem CID 61289265) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-amino-4-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(methylsulfinylmethyl)benzamide
PubChem CID61289265
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name3-amino-4-(methylsulfinylmethyl)benzamide
SMILESCS(=O)Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C9H12N2O2S/c1-14(13)5-7-3-2-6(9(11)12)4-8(7)10/h2-4H,5,10H2,1H3,(H2,11,12)
InChIKeyWQSUCXNCMINASJ-UHFFFAOYSA-N
XLogP0.25
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.25
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-ethylbenzamide
CID 19977641
3-amino-4-(tert-butylsulfonylmethyl)benzamide
CID 43382306
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
3-amino-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 43376807
3-amino-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 43376136
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
3-amino-4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 79181075
3-amino-4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 43376086
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-amino-4-[[methyl(pentyl)amino]methyl]benzamide
CID 43376020

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylsulfinylmethyl)benzamide?
The IUPAC name of 3-amino-4-(methylsulfinylmethyl)benzamide (CID 61289265) is 3-amino-4-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(methylsulfinylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(methylsulfinylmethyl)benzamide is CS(=O)Cc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(methylsulfinylmethyl)benzamide?
The InChIKey is WQSUCXNCMINASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-14(13)5-7-3-2-6(9(11)12)4-8(7)10/h2-4H,5,10H2,1H3,(H2,11,12).
What are the key properties of 3-amino-4-(methylsulfinylmethyl)benzamide?
3-amino-4-(methylsulfinylmethyl)benzamide has a molecular weight of 212.27 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 61289265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).