ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate

C13H20N2O4S — CID 115545631

IUPACethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCCCS(C)(=O)=O)c1N
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)10-6-4-7-11(12(10)14)15-8-5-9-20(2,17)18/h4,6-7,15H,3,5,8-9,14H2,1-2H3
InChIKeyDPZSMYUUVNDGQD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.29
Rot. Bonds7

About ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate

ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate (PubChem CID 115545631) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
PubChem CID115545631
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate
SMILESCCOC(=O)c1cccc(NCCCS(C)(=O)=O)c1N
InChIInChI=1S/C13H20N2O4S/c1-3-19-13(16)10-6-4-7-11(12(10)14)15-8-5-9-20(2,17)18/h4,6-7,15H,3,5,8-9,14H2,1-2H3
InChIKeyDPZSMYUUVNDGQD-UHFFFAOYSA-N
XLogP1.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-amino-3-(3-methylsulfonylpropylamino)benzamide
CID 115545630
ethyl 2-amino-3-(3-ethylsulfanylpropylamino)benzoate
CID 114248563
2-amino-3-(2-methylsulfonylethylamino)benzamide
CID 115544080
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
ethyl 5-amino-2-(2-methylsulfonylethylamino)benzoate
CID 61312260
ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
CID 115545042
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate?
The IUPAC name of ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate (CID 115545631) is ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate?
The canonical SMILES for ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate is CCOC(=O)c1cccc(NCCCS(C)(=O)=O)c1N.
What is the InChIKey of ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate?
The InChIKey is DPZSMYUUVNDGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-19-13(16)10-6-4-7-11(12(10)14)15-8-5-9-20(2,17)18/h4,6-7,15H,3,5,8-9,14H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate?
ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate has a molecular weight of 300.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(3-methylsulfonylpropylamino)benzoate is sourced from PubChem (CID 115545631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).