methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate

C12H18N2O4S — CID 79864888

IUPACmethyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-14(6-7-19(3,16)17)11-5-4-9(13)8-10(11)12(15)18-2/h4-5,8H,6-7,13H2,1-3H3
InChIKeyCMGBUVNWDAMMEG-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.54
Rot. Bonds5

About methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate

methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate (PubChem CID 79864888) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
PubChem CID79864888
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate
SMILESCOC(=O)c1cc(N)ccc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H18N2O4S/c1-14(6-7-19(3,16)17)11-5-4-9(13)8-10(11)12(15)18-2/h4-5,8H,6-7,13H2,1-3H3
InChIKeyCMGBUVNWDAMMEG-UHFFFAOYSA-N
XLogP0.54
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 5-amino-2-[methyl(thiophen-3-ylmethyl)amino]benzoate
CID 61306594
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
3-(2-methoxycarbonyl-N-methyl-4-sulfamoylanilino)propanoic acid
CID 122059502
ethyl 5-amino-2-[2-methoxyethyl(methyl)amino]benzoate
CID 61428258
methyl 5-amino-2-[methyl(pentan-3-yl)amino]benzoate
CID 61306086
ethyl 5-amino-2-[2-(dimethylamino)ethyl-methylamino]benzoate
CID 63701067
methyl 5-amino-2-(N-methylanilino)benzoate
CID 61312669
methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
CID 54987497

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The IUPAC name of methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate (CID 79864888) is methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate is COC(=O)c1cc(N)ccc1N(C)CCS(C)(=O)=O.
What is the InChIKey of methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate?
The InChIKey is CMGBUVNWDAMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-14(6-7-19(3,16)17)11-5-4-9(13)8-10(11)12(15)18-2/h4-5,8H,6-7,13H2,1-3H3.
What are the key properties of methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate?
methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate has a molecular weight of 286.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoate is sourced from PubChem (CID 79864888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).