1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide

C12H22N4O2S2 — CID 106084347

IUPAC1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NC2CCSCC2)cn1
InChIInChI=1S/C12H22N4O2S2/c1-2-13-5-6-16-10-12(9-14-16)20(17,18)15-11-3-7-19-8-4-11/h9-11,13,15H,2-8H2,1H3
InChIKeyGKGXYXLEOMQIBW-UHFFFAOYSA-N
MW318.47 g/mol
LogP0.67
Rot. Bonds7

About 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide

1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide (PubChem CID 106084347) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide
PubChem CID106084347
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NC2CCSCC2)cn1
InChIInChI=1S/C12H22N4O2S2/c1-2-13-5-6-16-10-12(9-14-16)20(17,18)15-11-3-7-19-8-4-11/h9-11,13,15H,2-8H2,1H3
InChIKeyGKGXYXLEOMQIBW-UHFFFAOYSA-N
XLogP0.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 50.67
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-(cyclopropylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide
CID 106084404
1-[2-(methylamino)ethyl]-N-(thiolan-3-yl)pyrazole-4-sulfonamide
CID 114142410
1-[3-(ethylamino)propyl]-N-(oxolan-3-yl)pyrazole-4-sulfonamide
CID 106072292
N-(4,4-dimethylcyclohexyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106068959
N-(cyclohexylmethyl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106027786
1-[3-(ethylamino)propyl]-N-(thiolan-2-ylmethyl)pyrazole-4-sulfonamide
CID 106071539
2-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]-N-ethylethanamine
CID 79186912
1-(2-aminoethyl)-N-(1-methylpiperidin-4-yl)pyrazole-4-sulfonamide
CID 106025089
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
N-(2-methyloxolan-3-yl)-1-[2-(propylamino)ethyl]pyrazole-4-sulfonamide
CID 106076162
1-(3-aminopropyl)-N-(1-methylpiperidin-4-yl)pyrazole-4-sulfonamide
CID 106025603
1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide
CID 106016439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide (CID 106084347) is 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide is CCNCCn1cc(S(=O)(=O)NC2CCSCC2)cn1.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide?
The InChIKey is GKGXYXLEOMQIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-2-13-5-6-16-10-12(9-14-16)20(17,18)15-11-3-7-19-8-4-11/h9-11,13,15H,2-8H2,1H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide?
1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide has a molecular weight of 318.47 g/mol, XLogP of 0.67, 7 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-(thian-4-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106084347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).