N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide

C12H17N3O4S — CID 51080622

IUPACN-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCOCc2ccco2)cn1
InChIInChI=1S/C12H17N3O4S/c1-15-9-12(8-13-15)20(16,17)14-5-3-6-18-10-11-4-2-7-19-11/h2,4,7-9,14H,3,5-6,10H2,1H3
InChIKeyYWRRNVRFOCQHOM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.90
Rot. Bonds8

About N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide

N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 51080622) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide
PubChem CID51080622
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCCOCc2ccco2)cn1
InChIInChI=1S/C12H17N3O4S/c1-15-9-12(8-13-15)20(16,17)14-5-3-6-18-10-11-4-2-7-19-11/h2,4,7-9,14H,3,5-6,10H2,1H3
InChIKeyYWRRNVRFOCQHOM-UHFFFAOYSA-N
XLogP0.90
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.90
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide (CID 51080622) is N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCCOCc2ccco2)cn1.
What is the InChIKey of N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is YWRRNVRFOCQHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-15-9-12(8-13-15)20(16,17)14-5-3-6-18-10-11-4-2-7-19-11/h2,4,7-9,14H,3,5-6,10H2,1H3.
What are the key properties of N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide?
N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-ylmethoxy)propyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 51080622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).