methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate

C12H17N3O5S — CID 81466282

IUPACmethyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O5S/c1-15(6-5-11(16)20-2)21(18,19)10-4-3-8(12(14)17)7-9(10)13/h3-4,7H,5-6,13H2,1-2H3,(H2,14,17)
InChIKeyBTDBTCNDHBTIKQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.45
Rot. Bonds6

About methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate

methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate (PubChem CID 81466282) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
PubChem CID81466282
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O5S/c1-15(6-5-11(16)20-2)21(18,19)10-4-3-8(12(14)17)7-9(10)13/h3-4,7H,5-6,13H2,1-2H3,(H2,14,17)
InChIKeyBTDBTCNDHBTIKQ-UHFFFAOYSA-N
XLogP-0.45
TPSA132.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2-amino-4-carbamoylphenyl)sulfonyl-ethylamino]acetate
CID 81466179
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
3-amino-4-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 81471119
methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
3-amino-4-[2-hydroxypropyl(methyl)sulfamoyl]benzoic acid
CID 81471129
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
3-amino-4-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914247
3-amino-4-[propan-2-yl(prop-2-enyl)sulfamoyl]benzamide
CID 81471424
3-amino-4-[methyl(oxan-4-yl)sulfamoyl]benzamide
CID 81466272

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate (CID 81466282) is methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1ccc(C(N)=O)cc1N.
What is the InChIKey of methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate?
The InChIKey is BTDBTCNDHBTIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-15(6-5-11(16)20-2)21(18,19)10-4-3-8(12(14)17)7-9(10)13/h3-4,7H,5-6,13H2,1-2H3,(H2,14,17).
What are the key properties of methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate has a molecular weight of 315.35 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 81466282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).