1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide

C12H24N4O2S2 — CID 106082166

IUPAC1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCCC(C)SC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-4-13-7-8-16-10-12(9-14-16)20(17,18)15-6-5-11(2)19-3/h9-11,13,15H,4-8H2,1-3H3
InChIKeyADQFXVXZSGXPND-UHFFFAOYSA-N
MW320.48 g/mol
LogP0.91
Rot. Bonds10

About 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide

1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide (PubChem CID 106082166) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide
PubChem CID106082166
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC Name1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCCC(C)SC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-4-13-7-8-16-10-12(9-14-16)20(17,18)15-6-5-11(2)19-3/h9-11,13,15H,4-8H2,1-3H3
InChIKeyADQFXVXZSGXPND-UHFFFAOYSA-N
XLogP0.91
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
1-[3-(ethylamino)propyl]-N-(1-methylsulfanylpropan-2-yl)pyrazole-4-sulfonamide
CID 106079543
1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide
CID 106090606
1-(2-hydroxyethyl)-N-(2-methylsulfanylpropyl)pyrazole-4-sulfonamide
CID 114135391
N-(1-ethoxypropan-2-yl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106054208
1-(2-aminoethyl)-N-(3-methylbutyl)pyrazole-4-sulfonamide
CID 106059006
1-[3-(ethylamino)propyl]-N-(4-methylsulfanylbutan-2-yl)pyrazole-4-sulfonamide
CID 106080120
N-(cyclohexylmethyl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106027786
1-[3-(ethylamino)propyl]-N-(3-methylpentan-2-yl)pyrazole-4-sulfonamide
CID 106053678
1-[3-(ethylamino)propyl]-N-(4-methylpentan-2-yl)pyrazole-4-sulfonamide
CID 106028314
3-[4-(3-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64927716
N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106063821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide (CID 106082166) is 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide is CCNCCn1cc(S(=O)(=O)NCCC(C)SC)cn1.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide?
The InChIKey is ADQFXVXZSGXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-4-13-7-8-16-10-12(9-14-16)20(17,18)15-6-5-11(2)19-3/h9-11,13,15H,4-8H2,1-3H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide?
1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide has a molecular weight of 320.48 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106082166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).