5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide

C6H6ClIN2O4S2 — CID 106442151

IUPAC5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCI)sc1Cl
InChIInChI=1S/C6H6ClIN2O4S2/c7-6-4(10(11)12)3-5(15-6)16(13,14)9-2-1-8/h3,9H,1-2H2
InChIKeyIHQAUZKVQQYHBF-UHFFFAOYSA-N
MW396.62 g/mol
LogP2.02
Rot. Bonds5

About 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 106442151) has the molecular formula C6H6ClIN2O4S2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
PubChem CID106442151
Molecular FormulaC6H6ClIN2O4S2
Molecular Weight396.62 g/mol
Exact Mass395.85
IUPAC Name5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCI)sc1Cl
InChIInChI=1S/C6H6ClIN2O4S2/c7-6-4(10(11)12)3-5(15-6)16(13,14)9-2-1-8/h3,9H,1-2H2
InChIKeyIHQAUZKVQQYHBF-UHFFFAOYSA-N
XLogP2.02
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
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
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80741851
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide (CID 106442151) is 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCCI)sc1Cl.
What is the InChIKey of 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is IHQAUZKVQQYHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClIN2O4S2/c7-6-4(10(11)12)3-5(15-6)16(13,14)9-2-1-8/h3,9H,1-2H2.
What are the key properties of 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 396.62 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 106442151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).