ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate

C13H19ClN2O4S — CID 11056758

IUPACethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate
SMILESCCOC(=O)C(C)N(CC)S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O4S/c1-4-16(9(3)13(17)20-5-2)21(18,19)12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3
InChIKeyYWCCGGPPHNVVDA-UHFFFAOYSA-N
MW334.83 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate

ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate (PubChem CID 11056758) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate
PubChem CID11056758
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Nameethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate
SMILESCCOC(=O)C(C)N(CC)S(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H19ClN2O4S/c1-4-16(9(3)13(17)20-5-2)21(18,19)12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3
InChIKeyYWCCGGPPHNVVDA-UHFFFAOYSA-N
XLogP1.88
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 51.88
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

2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103101046
2-amino-5-chloro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 61115685
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63695936
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 54888765
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
2-amino-5-chloro-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61113994
2-amino-4-chloro-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63401799
2-(2-amino-5-chlorophenyl)sulfonyl-N-cyclopropyl-N-ethylacetamide
CID 81179982
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649
2-amino-5-chloro-N-pentan-2-ylbenzenesulfonamide
CID 54888470
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
2-amino-5-chloro-N-cyclopropyl-N-(2-methylpropyl)benzenesulfonamide
CID 61111608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate?
The IUPAC name of ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate (CID 11056758) is ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate.
What is the SMILES notation for ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate?
The canonical SMILES for ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate is CCOC(=O)C(C)N(CC)S(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate?
The InChIKey is YWCCGGPPHNVVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-4-16(9(3)13(17)20-5-2)21(18,19)12-8-10(14)6-7-11(12)15/h6-9H,4-5,15H2,1-3H3.
What are the key properties of ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate?
ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate has a molecular weight of 334.83 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]propanoate is sourced from PubChem (CID 11056758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).