N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide

C12H24N4O2S2 — CID 106063821

IUPACN-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
SMILESCCCNCCCn1cc(S(=O)(=O)NCCSC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-3-5-13-6-4-8-16-11-12(10-14-16)20(17,18)15-7-9-19-2/h10-11,13,15H,3-9H2,1-2H3
InChIKeyVDCGCLOTFMRTFL-UHFFFAOYSA-N
MW320.48 g/mol
LogP0.91
Rot. Bonds11

About N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide

N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide (PubChem CID 106063821) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
PubChem CID106063821
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC NameN-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
SMILESCCCNCCCn1cc(S(=O)(=O)NCCSC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-3-5-13-6-4-8-16-11-12(10-14-16)20(17,18)15-7-9-19-2/h10-11,13,15H,3-9H2,1-2H3
InChIKeyVDCGCLOTFMRTFL-UHFFFAOYSA-N
XLogP0.91
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
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

N-(2-ethoxyethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106020171
1-(2-aminoethyl)-N-(5-methylsulfanylpentyl)pyrazole-4-sulfonamide
CID 106093633
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
N-(2-methylbutan-2-yl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106031589
1-[3-(ethylamino)propyl]-N-(4-methylsulfanylbutan-2-yl)pyrazole-4-sulfonamide
CID 106080120
1-[3-(ethylamino)propyl]-N-(1-methylsulfanylpropan-2-yl)pyrazole-4-sulfonamide
CID 106079543
N-(1-methoxypropan-2-yl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106057219
1-[3-(propylamino)propyl]-N-(1,3-thiazol-2-yl)pyrazole-4-sulfonamide
CID 106031917
1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide
CID 115988388
1-(3-aminopropyl)-N-(3-propoxypropyl)pyrazole-4-sulfonamide
CID 106074259
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide?
The IUPAC name of N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide (CID 106063821) is N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide is CCCNCCCn1cc(S(=O)(=O)NCCSC)cn1.
What is the InChIKey of N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide?
The InChIKey is VDCGCLOTFMRTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-3-5-13-6-4-8-16-11-12(10-14-16)20(17,18)15-7-9-19-2/h10-11,13,15H,3-9H2,1-2H3.
What are the key properties of N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide?
N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide has a molecular weight of 320.48 g/mol, XLogP of 0.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106063821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).