methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate

C11H15ClN2O4S — CID 54997716

IUPACmethyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-14(6-5-11(15)18-2)19(16,17)10-7-8(13)3-4-9(10)12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyUAFUIJREFFVWFM-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.11
Rot. Bonds5

About methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate

methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate (PubChem CID 54997716) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
PubChem CID54997716
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Namemethyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H15ClN2O4S/c1-14(6-5-11(15)18-2)19(16,17)10-7-8(13)3-4-9(10)12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyUAFUIJREFFVWFM-UHFFFAOYSA-N
XLogP1.11
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-methylamino]propanoate
CID 55905314
5-amino-N-butyl-2-chloro-N-methylbenzenesulfonamide
CID 29290326
5-amino-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60892304
methyl 3-[(2-amino-4-carbamoylphenyl)sulfonyl-methylamino]propanoate
CID 81466282
methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
methyl 2-[(5-amino-2-chlorophenyl)methyl-methylsulfamoyl]acetate
CID 61456989
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
4-amino-2-chloro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62985193
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate (CID 54997716) is methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate?
The InChIKey is UAFUIJREFFVWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-14(6-5-11(15)18-2)19(16,17)10-7-8(13)3-4-9(10)12/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate?
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate has a molecular weight of 306.77 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 54997716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).