5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide

C13H17ClN2O2S2 — CID 120715854

IUPAC5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide
SMILESCCCNCCNS(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C13H17ClN2O2S2/c1-2-5-15-6-7-16-20(17,18)13-9-10-8-11(14)3-4-12(10)19-13/h3-4,8-9,15-16H,2,5-7H2,1H3
InChIKeyVNXYIJRNCMVDMS-UHFFFAOYSA-N
MW332.88 g/mol
LogP2.83
Rot. Bonds7

About 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide (PubChem CID 120715854) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide
PubChem CID120715854
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide
SMILESCCCNCCNS(=O)(=O)c1cc2cc(Cl)ccc2s1
InChIInChI=1S/C13H17ClN2O2S2/c1-2-5-15-6-7-16-20(17,18)13-9-10-8-11(14)3-4-12(10)19-13/h3-4,8-9,15-16H,2,5-7H2,1H3
InChIKeyVNXYIJRNCMVDMS-UHFFFAOYSA-N
XLogP2.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-5-chloro-1-benzothiophene-2-sulfonamide;hydrochloride
CID 119962251
3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]propanamide
CID 71860322
5-chloro-N-[2-(methylamino)propyl]-1-benzothiophene-2-sulfonamide
CID 120825013
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073
N-(1-amino-2-methylpropan-2-yl)-5-chloro-1-benzothiophene-2-sulfonamide
CID 119975725
5-chloro-2-methoxy-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716555
5-chloro-N-(piperidin-3-ylmethyl)-1-benzothiophene-2-sulfonamide;hydrochloride
CID 119968668
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
CID 120875993
2-[4-chloro-2-[2-(propylamino)ethylsulfamoyl]phenoxy]acetamide
CID 120716467
2-methyl-N-[2-(propylamino)ethyl]-1,3-thiazole-5-sulfonamide;hydrochloride
CID 120716098

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide (CID 120715854) is 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide is CCCNCCNS(=O)(=O)c1cc2cc(Cl)ccc2s1.
What is the InChIKey of 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is VNXYIJRNCMVDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S2/c1-2-5-15-6-7-16-20(17,18)13-9-10-8-11(14)3-4-12(10)19-13/h3-4,8-9,15-16H,2,5-7H2,1H3.
What are the key properties of 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide?
5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 332.88 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 120715854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).