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

C13H24N4O3S — CID 106016439

IUPAC1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCC2CCCOC2)cn1
InChIInChI=1S/C13H24N4O3S/c1-2-14-5-6-17-10-13(9-15-17)21(18,19)16-8-12-4-3-7-20-11-12/h9-10,12,14,16H,2-8,11H2,1H3
InChIKeyOIOKMXHQMNHNFH-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.20
Rot. Bonds8

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

1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide (PubChem CID 106016439) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide
PubChem CID106016439
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide
SMILESCCNCCn1cc(S(=O)(=O)NCC2CCCOC2)cn1
InChIInChI=1S/C13H24N4O3S/c1-2-14-5-6-17-10-13(9-15-17)21(18,19)16-8-12-4-3-7-20-11-12/h9-10,12,14,16H,2-8,11H2,1H3
InChIKeyOIOKMXHQMNHNFH-UHFFFAOYSA-N
XLogP0.20
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.20
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-(cyclohexylmethyl)-1-[2-(ethylamino)ethyl]pyrazole-4-sulfonamide
CID 106027786
N-(cyclobutylmethyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 114138246
1-[3-(ethylamino)propyl]-N-(thiolan-2-ylmethyl)pyrazole-4-sulfonamide
CID 106071539
1-[3-(ethylamino)propyl]-N-(oxolan-3-yl)pyrazole-4-sulfonamide
CID 106072292
N-(cyclopentylmethyl)-1-[2-(cyclopropylamino)ethyl]pyrazole-4-sulfonamide
CID 106026808
1-[2-(ethylamino)ethyl]-N-methyl-N-(oxolan-3-yl)pyrazole-4-sulfonamide
CID 82744842
1-(2-aminoethyl)-N-(cyclohexylmethyl)pyrazole-4-sulfonamide
CID 106027732
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
1-[2-(ethylamino)ethyl]-N-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrazole-4-sulfonamide
CID 106378170
1-[2-(ethylamino)ethyl]-N-[(1-methylsulfanylcyclobutyl)methyl]pyrazole-4-sulfonamide
CID 106090606
N-(oxan-3-ylmethyl)benzenesulfonamide
CID 47320394
1-[2-(ethylamino)ethyl]-N-(thian-4-yl)pyrazole-4-sulfonamide
CID 106084347

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide?
The IUPAC name of 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide (CID 106016439) is 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide is CCNCCn1cc(S(=O)(=O)NCC2CCCOC2)cn1.
What is the InChIKey of 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide?
The InChIKey is OIOKMXHQMNHNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-2-14-5-6-17-10-13(9-15-17)21(18,19)16-8-12-4-3-7-20-11-12/h9-10,12,14,16H,2-8,11H2,1H3.
What are the key properties of 1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide?
1-[2-(ethylamino)ethyl]-N-(oxan-3-ylmethyl)pyrazole-4-sulfonamide has a molecular weight of 316.43 g/mol, XLogP of 0.20, 8 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-(oxan-3-ylmethyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 106016439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).