ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate

C11H13ClN2O6S — CID 61499300

IUPACethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O6S/c1-3-20-11(15)7(2)13-21(18,19)8-4-5-9(12)10(6-8)14(16)17/h4-7,13H,3H2,1-2H3
InChIKeyHJSFBLNWEJNKFX-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.48
Rot. Bonds6

About ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate

ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate (PubChem CID 61499300) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
PubChem CID61499300
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Nameethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O6S/c1-3-20-11(15)7(2)13-21(18,19)8-4-5-9(12)10(6-8)14(16)17/h4-7,13H,3H2,1-2H3
InChIKeyHJSFBLNWEJNKFX-UHFFFAOYSA-N
XLogP1.48
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-chloro-N-(3-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 43089665
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
N-(1-amino-3-methylbutan-2-yl)-4-chloro-3-nitrobenzenesulfonamide
CID 65192675
N-but-3-en-2-yl-4-chloro-3-nitrobenzenesulfonamide
CID 113479837
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43397585
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116
(2R)-2-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
2-[(4-chloro-3-nitrophenyl)sulfonylamino]oxyacetamide
CID 112673489
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate (CID 61499300) is ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate is CCOC(=O)C(C)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
The InChIKey is HJSFBLNWEJNKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-3-20-11(15)7(2)13-21(18,19)8-4-5-9(12)10(6-8)14(16)17/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate?
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate has a molecular weight of 336.75 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 61499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).