2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid

C8H9ClN2O7S2 — CID 80742029

IUPAC2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-8-5(11(14)15)3-7(19-8)20(16,17)10-1-2-18-4-6(12)13/h3,10H,1-2,4H2,(H,12,13)
InChIKeyRYNWTXTWNXTNDJ-UHFFFAOYSA-N
MW344.75 g/mol
LogP0.69
Rot. Bonds8

About 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid

2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid (PubChem CID 80742029) has the molecular formula C8H9ClN2O7S2 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
PubChem CID80742029
Molecular FormulaC8H9ClN2O7S2
Molecular Weight344.75 g/mol
Exact Mass343.95
IUPAC Name2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H9ClN2O7S2/c9-8-5(11(14)15)3-7(19-8)20(16,17)10-1-2-18-4-6(12)13/h3,10H,1-2,4H2,(H,12,13)
InChIKeyRYNWTXTWNXTNDJ-UHFFFAOYSA-N
XLogP0.69
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 106245241
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234
N-tert-butyl-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetamide
CID 115356229

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid (CID 80742029) is 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid is O=C(O)COCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid?
The InChIKey is RYNWTXTWNXTNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O7S2/c9-8-5(11(14)15)3-7(19-8)20(16,17)10-1-2-18-4-6(12)13/h3,10H,1-2,4H2,(H,12,13).
What are the key properties of 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid?
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid has a molecular weight of 344.75 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid is sourced from PubChem (CID 80742029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).