5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide

C9H13ClN2O6S2 — CID 106245241

IUPAC5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O6S2/c1-18-5-6(13)2-3-11-20(16,17)8-4-7(12(14)15)9(10)19-8/h4,6,11,13H,2-3,5H2,1H3
InChIKeyBMLYRGOQQVFIPX-UHFFFAOYSA-N
MW344.80 g/mol
LogP0.99
Rot. Bonds8

About 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 106245241) has the molecular formula C9H13ClN2O6S2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
PubChem CID106245241
Molecular FormulaC9H13ClN2O6S2
Molecular Weight344.80 g/mol
Exact Mass343.99
IUPAC Name5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
SMILESCOCC(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O6S2/c1-18-5-6(13)2-3-11-20(16,17)8-4-7(12(14)15)9(10)19-8/h4,6,11,13H,2-3,5H2,1H3
InChIKeyBMLYRGOQQVFIPX-UHFFFAOYSA-N
XLogP0.99
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
2,5-dichloro-N-(3-hydroxy-4-methoxybutyl)thiophene-3-sulfonamide
CID 113343427
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide (CID 106245241) is 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide is COCC(O)CCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is BMLYRGOQQVFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O6S2/c1-18-5-6(13)2-3-11-20(16,17)8-4-7(12(14)15)9(10)19-8/h4,6,11,13H,2-3,5H2,1H3.
What are the key properties of 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 344.80 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 106245241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).