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

C8H9ClN2O6S2 — CID 80742234

IUPACethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O6S2/c1-2-17-6(12)4-10-19(15,16)7-3-5(11(13)14)8(9)18-7/h3,10H,2,4H2,1H3
InChIKeyQQHZTIZTAKJZME-UHFFFAOYSA-N
MW328.76 g/mol
LogP1.15
Rot. Bonds6

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

ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate (PubChem CID 80742234) has the molecular formula C8H9ClN2O6S2 and a molecular weight of 328.76 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
PubChem CID80742234
Molecular FormulaC8H9ClN2O6S2
Molecular Weight328.76 g/mol
Exact Mass327.96
IUPAC Nameethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
SMILESCCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O6S2/c1-2-17-6(12)4-10-19(15,16)7-3-5(11(13)14)8(9)18-7/h3,10H,2,4H2,1H3
InChIKeyQQHZTIZTAKJZME-UHFFFAOYSA-N
XLogP1.15
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.15
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 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
CID 106143626
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
N-(2-amino-3-methylbutyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742542
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate (CID 80742234) is ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate is CCOC(=O)CNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate?
The InChIKey is QQHZTIZTAKJZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O6S2/c1-2-17-6(12)4-10-19(15,16)7-3-5(11(13)14)8(9)18-7/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate?
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate has a molecular weight of 328.76 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 80742234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).