methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate

C12H18N2O3S — CID 113486703

IUPACmethyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)CS(C)=O
InChIInChI=1S/C12H18N2O3S/c1-8(7-18(3)16)14-11-9(12(15)17-2)5-4-6-10(11)13/h4-6,8,14H,7,13H2,1-3H3
InChIKeyQHYQFEHFUGJTJV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.23
Rot. Bonds5

About methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate

methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate (PubChem CID 113486703) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
PubChem CID113486703
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NC(C)CS(C)=O
InChIInChI=1S/C12H18N2O3S/c1-8(7-18(3)16)14-11-9(12(15)17-2)5-4-6-10(11)13/h4-6,8,14H,7,13H2,1-3H3
InChIKeyQHYQFEHFUGJTJV-UHFFFAOYSA-N
XLogP1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.23
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

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methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
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methyl 3-amino-2-(1-methoxybutan-2-ylamino)benzoate
CID 112579088
methyl 3-amino-2-(1-pyridin-3-ylethylamino)benzoate
CID 115934150
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
methyl 3-amino-2-[1-(5-methylthiophen-2-yl)ethylamino]benzoate
CID 115934400
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
ethyl 3-amino-2-(pentan-3-ylamino)benzoate
CID 112577629
3-amino-2-(pentan-2-ylamino)benzamide
CID 112577695

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate (CID 113486703) is methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate is COC(=O)c1cccc(N)c1NC(C)CS(C)=O.
What is the InChIKey of methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate?
The InChIKey is QHYQFEHFUGJTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(7-18(3)16)14-11-9(12(15)17-2)5-4-6-10(11)13/h4-6,8,14H,7,13H2,1-3H3.
What are the key properties of methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate?
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate has a molecular weight of 270.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate is sourced from PubChem (CID 113486703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).