1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide

C13H24N4O2S2 — CID 106090606

IUPAC1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCC2(SC)CCC2)cn1
InChIInChI=1S/C13H24N4O2S2/c1-3-14-7-8-17-10-12(9-15-17)21(18,19)16-11-13(20-2)5-4-6-13/h9-10,14,16H,3-8,11H2,1-2H3
InChIKeyJQLBRGDTLCORLL-UHFFFAOYSA-N
MW332.50 g/mol
LogP1.06
Rot. Bonds9

About 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide

1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide (PubChem CID 106090606) has the molecular formula C13H24N4O2S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide
PubChem CID106090606
Molecular FormulaC13H24N4O2S2
Molecular Weight332.50 g/mol
Exact Mass332.13
IUPAC Name1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCC2(SC)CCC2)cn1
InChIInChI=1S/C13H24N4O2S2/c1-3-14-7-8-17-10-12(9-15-17)21(18,19)16-11-13(20-2)5-4-6-13/h9-10,14,16H,3-8,11H2,1-2H3
InChIKeyJQLBRGDTLCORLL-UHFFFAOYSA-N
XLogP1.06
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 51.06
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-hydroxyethyl)-N-[(1-methylsulfanylcyclohexyl)methyl]pyrazole-4-sulfonamide
CID 106001861
1-(3-hydroxypropyl)-N-[(1-methylsulfanylcyclopropyl)methyl]pyrazole-4-sulfonamide
CID 106002272
N-(cyclohexylmethyl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106027786
1-[2-(ethylamino)ethyl]-N-(3-methylsulfanylbutyl)pyrazole-4-sulfonamide
CID 106082166
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
N-(3-bromophenyl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106061520
1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide
CID 106016439
1-(2-aminoethyl)-N-[(1-methoxycyclobutyl)methyl]pyrazole-4-sulfonamide
CID 106090909
1-[3-(ethylamino)propyl]-N-(thiolan-2-ylmethyl)pyrazole-4-sulfonamide
CID 106071539
1-[3-(ethylamino)propyl]-N-(1-methylsulfanylpropan-2-yl)pyrazole-4-sulfonamide
CID 106079543
1-[3-(ethylamino)propyl]-N-piperidin-1-ylpyrazole-4-sulfonamide
CID 106075195
1-[2-(ethylamino)ethyl]-N-(1,2-oxazol-5-ylmethyl)pyrazole-4-sulfonamide
CID 106423967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide (CID 106090606) is 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide is CCNCCn1cc(S(=O)(=O)NCC2(SC)CCC2)cn1.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide?
The InChIKey is JQLBRGDTLCORLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S2/c1-3-14-7-8-17-10-12(9-15-17)21(18,19)16-11-13(20-2)5-4-6-13/h9-10,14,16H,3-8,11H2,1-2H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide?
1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide has a molecular weight of 332.50 g/mol, XLogP of 1.06, 9 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-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106090606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).