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

C12H24N4O2S2 — CID 115988388

IUPAC1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide
SMILESCCNCCCn1cc(S(=O)(=O)N(C)CCSC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-4-13-6-5-7-16-11-12(10-14-16)20(17,18)15(2)8-9-19-3/h10-11,13H,4-9H2,1-3H3
InChIKeyPLEJLJDFQCTGCI-UHFFFAOYSA-N
MW320.48 g/mol
LogP0.87
Rot. Bonds10

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

1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide (PubChem CID 115988388) has the molecular formula C12H24N4O2S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide
PubChem CID115988388
Molecular FormulaC12H24N4O2S2
Molecular Weight320.48 g/mol
Exact Mass320.13
IUPAC Name1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide
SMILESCCNCCCn1cc(S(=O)(=O)N(C)CCSC)cn1
InChIInChI=1S/C12H24N4O2S2/c1-4-13-6-5-7-16-11-12(10-14-16)20(17,18)15(2)8-9-19-3/h10-11,13H,4-9H2,1-3H3
InChIKeyPLEJLJDFQCTGCI-UHFFFAOYSA-N
XLogP0.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 50.87
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

1-(2-aminoethyl)-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide
CID 112667312
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-(2-methylsulfanylethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106063821
N-methyl-1-[2-(methylamino)ethyl]-N-(2-methylsulfonylethyl)pyrazole-4-sulfonamide
CID 79864992
N-methyl-1-[3-(methylamino)propyl]-N-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 81064534
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
1-[3-(ethylamino)propyl]-N-piperidin-1-ylpyrazole-4-sulfonamide
CID 106075195
1-[2-(ethylamino)ethyl]-N-methyl-N-(oxolan-3-yl)pyrazole-4-sulfonamide
CID 82744842
N-[3-(dimethylamino)propyl]-N-ethyl-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 102998589
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide (CID 115988388) is 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide is CCNCCCn1cc(S(=O)(=O)N(C)CCSC)cn1.
What is the InChIKey of 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide?
The InChIKey is PLEJLJDFQCTGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S2/c1-4-13-6-5-7-16-11-12(10-14-16)20(17,18)15(2)8-9-19-3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide?
1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide has a molecular weight of 320.48 g/mol, XLogP of 0.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)propyl]-N-methyl-N-(2-methylsulfanylethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 115988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).