5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide

C9H12N2O4S3 — CID 114166224

IUPAC5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)s1
InChIInChI=1S/C9H12N2O4S3/c1-17(12,13)6-2-5-11-18(14,15)9-4-3-8(7-10)16-9/h3-4,11H,2,5-6H2,1H3
InChIKeyPGSWJTUEPXQACS-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.33
Rot. Bonds6

About 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide

5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide (PubChem CID 114166224) has the molecular formula C9H12N2O4S3 and a molecular weight of 308.41 g/mol. Its IUPAC name is 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide
PubChem CID114166224
Molecular FormulaC9H12N2O4S3
Molecular Weight308.41 g/mol
Exact Mass308.00
IUPAC Name5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)s1
InChIInChI=1S/C9H12N2O4S3/c1-17(12,13)6-2-5-11-18(14,15)9-4-3-8(7-10)16-9/h3-4,11H,2,5-6H2,1H3
InChIKeyPGSWJTUEPXQACS-UHFFFAOYSA-N
XLogP0.33
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-cyanothiophene-2-sulfonamide
CID 106266954
5-cyano-N-decylthiophene-2-sulfonamide
CID 106268639
4-[(5-cyanothiophen-2-yl)sulfonylamino]-2-methylbutanoic acid
CID 106265760
5-cyano-N-(3-cyclopentylpropyl)thiophene-2-sulfonamide
CID 106269784
5-cyano-N-(2-methyl-2-methylsulfonylpropyl)thiophene-2-sulfonamide
CID 106268602
5-cyano-N-(2-ethylsulfinylethyl)thiophene-2-sulfonamide
CID 114166393
5-cyano-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 106267146
5-cyano-N-[2-(trifluoromethylsulfanyl)ethyl]thiophene-2-sulfonamide
CID 106428781
2-[(5-cyanothiophen-2-yl)sulfonylamino]ethyl carbamate
CID 114166352
5-cyano-N-[2-(4-hydroxyphenyl)ethyl]thiophene-2-sulfonamide
CID 106267494
5-cyano-N-[(5-methylthiophen-2-yl)methyl]thiophene-2-sulfonamide
CID 106268021
6-[(5-cyanothiophen-2-yl)sulfonylamino]-4-ethylhexanoic acid
CID 106265633

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide?
The IUPAC name of 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide (CID 114166224) is 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1ccc(C#N)s1.
What is the InChIKey of 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide?
The InChIKey is PGSWJTUEPXQACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S3/c1-17(12,13)6-2-5-11-18(14,15)9-4-3-8(7-10)16-9/h3-4,11H,2,5-6H2,1H3.
What are the key properties of 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide?
5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide has a molecular weight of 308.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-methylsulfonylpropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 114166224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).