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

C9H13ClN2O5S2 — CID 80741978

IUPAC5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O5S2/c1-17-5-3-2-4-11-19(15,16)8-6-7(12(13)14)9(10)18-8/h6,11H,2-5H2,1H3
InChIKeyHIXZNESUHYIHAR-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.01
Rot. Bonds8

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

5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80741978) has the molecular formula C9H13ClN2O5S2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80741978
Molecular FormulaC9H13ClN2O5S2
Molecular Weight328.80 g/mol
Exact Mass328.00
IUPAC Name5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O5S2/c1-17-5-3-2-4-11-19(15,16)8-6-7(12(13)14)9(10)18-8/h6,11H,2-5H2,1H3
InChIKeyHIXZNESUHYIHAR-UHFFFAOYSA-N
XLogP2.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
CID 80742040
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 106245241
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-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
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-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
2-[2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]ethoxy]acetic acid
CID 80742029
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 146421957
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide (CID 80741978) is 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide is COCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is HIXZNESUHYIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O5S2/c1-17-5-3-2-4-11-19(15,16)8-6-7(12(13)14)9(10)18-8/h6,11H,2-5H2,1H3.
What are the key properties of 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 328.80 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80741978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).