N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide

C13H26N4O3S — CID 106080429

IUPACN-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1cnn(CCNC)c1
InChIInChI=1S/C13H26N4O3S/c1-3-4-9-20-10-5-6-16-21(18,19)13-11-15-17(12-13)8-7-14-2/h11-12,14,16H,3-10H2,1-2H3
InChIKeyGVFJPZMODJTSRS-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.59
Rot. Bonds12

About N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide

N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide (PubChem CID 106080429) has the molecular formula C13H26N4O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
PubChem CID106080429
Molecular FormulaC13H26N4O3S
Molecular Weight318.44 g/mol
Exact Mass318.17
IUPAC NameN-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
SMILESCCCCOCCCNS(=O)(=O)c1cnn(CCNC)c1
InChIInChI=1S/C13H26N4O3S/c1-3-4-9-20-10-5-6-16-21(18,19)13-11-15-17(12-13)8-7-14-2/h11-12,14,16H,3-10H2,1-2H3
InChIKeyGVFJPZMODJTSRS-UHFFFAOYSA-N
XLogP0.59
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.59
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-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
1-(3-aminopropyl)-N-(3-propoxypropyl)pyrazole-4-sulfonamide
CID 106074259
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
1-(3-aminopropyl)-N-[3-(2-methoxyethoxy)propyl]pyrazole-4-sulfonamide
CID 106001877
N-[2-(diethylamino)ethyl]-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106035138
N-(cyclobutylmethyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 114138246
1-[3-(methylamino)propyl]-N-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 106077484
N-(2-ethoxy-2-methylpropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 106086810
N-(2-ethoxyethyl)-1-[3-(propylamino)propyl]pyrazole-4-sulfonamide
CID 106020171
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
1-[2-(methylamino)ethyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-sulfonamide
CID 106064162
1-[2-(methylamino)ethyl]-N-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-sulfonamide
CID 106017953

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide?
The IUPAC name of N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide (CID 106080429) is N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide is CCCCOCCCNS(=O)(=O)c1cnn(CCNC)c1.
What is the InChIKey of N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide?
The InChIKey is GVFJPZMODJTSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3S/c1-3-4-9-20-10-5-6-16-21(18,19)13-11-15-17(12-13)8-7-14-2/h11-12,14,16H,3-10H2,1-2H3.
What are the key properties of N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide?
N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide has a molecular weight of 318.44 g/mol, XLogP of 0.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-1-[2-(methylamino)ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 106080429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).