methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate

C12H18N2O3S — CID 113488180

IUPACmethyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCCCS(C)=O
InChIInChI=1S/C12H18N2O3S/c1-17-12(15)9-5-3-6-10(13)11(9)14-7-4-8-18(2)16/h3,5-6,14H,4,7-8,13H2,1-2H3
InChIKeyKFXBSLKYSGKHJK-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.24
Rot. Bonds6

About methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate

methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate (PubChem CID 113488180) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
PubChem CID113488180
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
SMILESCOC(=O)c1cccc(N)c1NCCCS(C)=O
InChIInChI=1S/C12H18N2O3S/c1-17-12(15)9-5-3-6-10(13)11(9)14-7-4-8-18(2)16/h3,5-6,14H,4,7-8,13H2,1-2H3
InChIKeyKFXBSLKYSGKHJK-UHFFFAOYSA-N
XLogP1.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
CID 115933991
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
CID 115935289
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 2-(3-methylsulfinylpropylsulfamoyl)benzoate
CID 103833667
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
3-methyl-2-(3-methylsulfinylpropylamino)benzoic acid
CID 107112413
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate?
The IUPAC name of methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate (CID 113488180) is methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate.
What is the SMILES notation for methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate?
The canonical SMILES for methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate is COC(=O)c1cccc(N)c1NCCCS(C)=O.
What is the InChIKey of methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate?
The InChIKey is KFXBSLKYSGKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-12(15)9-5-3-6-10(13)11(9)14-7-4-8-18(2)16/h3,5-6,14H,4,7-8,13H2,1-2H3.
What are the key properties of methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate?
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate has a molecular weight of 270.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate is sourced from PubChem (CID 113488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).