5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide

C8H11ClN2O6S3 — CID 80742040

IUPAC5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H11ClN2O6S3/c1-19(14,15)4-2-3-10-20(16,17)7-5-6(11(12)13)8(9)18-7/h5,10H,2-4H2,1H3
InChIKeyZQPOKHCSWXBUSR-UHFFFAOYSA-N
MW362.84 g/mol
LogP1.02
Rot. Bonds7

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

5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80742040) has the molecular formula C8H11ClN2O6S3 and a molecular weight of 362.84 g/mol. Its IUPAC name is 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80742040
Molecular FormulaC8H11ClN2O6S3
Molecular Weight362.84 g/mol
Exact Mass361.95
IUPAC Name5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C8H11ClN2O6S3/c1-19(14,15)4-2-3-10-20(16,17)7-5-6(11(12)13)8(9)18-7/h5,10H,2-4H2,1H3
InChIKeyZQPOKHCSWXBUSR-UHFFFAOYSA-N
XLogP1.02
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 51.02
H-Bond Donors ≤ 51
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-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-[2-(methylsulfamoyl)ethyl]-4-nitrothiophene-2-sulfonamide
CID 106336240
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
5-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]pentanamide
CID 106235500
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 107835282
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 106245241
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80741851
ethyl 3-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]propanoate
CID 80741913
ethyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]acetate
CID 80742234

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide (CID 80742040) is 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is ZQPOKHCSWXBUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O6S3/c1-19(14,15)4-2-3-10-20(16,17)7-5-6(11(12)13)8(9)18-7/h5,10H,2-4H2,1H3.
What are the key properties of 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 362.84 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methylsulfonylpropyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80742040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).