ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate

C9H11ClN2O6S2 — CID 80741913

IUPACethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O6S2/c1-2-18-7(13)3-4-11-20(16,17)8-5-6(12(14)15)9(10)19-8/h5,11H,2-4H2,1H3
InChIKeyXSCUPKNXHJVYRL-UHFFFAOYSA-N
MW342.78 g/mol
LogP1.54
Rot. Bonds7

About ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate

ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate (PubChem CID 80741913) has the molecular formula C9H11ClN2O6S2 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
PubChem CID80741913
Molecular FormulaC9H11ClN2O6S2
Molecular Weight342.78 g/mol
Exact Mass341.97
IUPAC Nameethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O6S2/c1-2-18-7(13)3-4-11-20(16,17)8-5-6(12(14)15)9(10)19-8/h5,11H,2-4H2,1H3
InChIKeyXSCUPKNXHJVYRL-UHFFFAOYSA-N
XLogP1.54
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 106245241
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate (CID 80741913) is ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate?
The InChIKey is XSCUPKNXHJVYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O6S2/c1-2-18-7(13)3-4-11-20(16,17)8-5-6(12(14)15)9(10)19-8/h5,11H,2-4H2,1H3.
What are the key properties of ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate?
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate has a molecular weight of 342.78 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate is sourced from PubChem (CID 80741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).