1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide

C20H28N4O4S — CID 71844708

IUPAC1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide
SMILESCCCCOc1ccc(-c2nnc(CN3CCC(S(=O)(=O)NC4CC4)C3)o2)cc1
InChIInChI=1S/C20H28N4O4S/c1-2-3-12-27-17-8-4-15(5-9-17)20-22-21-19(28-20)14-24-11-10-18(13-24)29(25,26)23-16-6-7-16/h4-5,8-9,16,18,23H,2-3,6-7,10-14H2,1H3
InChIKeyYQWWZKFDCQPVBA-UHFFFAOYSA-N
MW420.54 g/mol
LogP2.57
Rot. Bonds10

About 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide

1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide (PubChem CID 71844708) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide
PubChem CID71844708
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide
SMILESCCCCOc1ccc(-c2nnc(CN3CCC(S(=O)(=O)NC4CC4)C3)o2)cc1
InChIInChI=1S/C20H28N4O4S/c1-2-3-12-27-17-8-4-15(5-9-17)20-22-21-19(28-20)14-24-11-10-18(13-24)29(25,26)23-16-6-7-16/h4-5,8-9,16,18,23H,2-3,6-7,10-14H2,1H3
InChIKeyYQWWZKFDCQPVBA-UHFFFAOYSA-N
XLogP2.57
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide?
The IUPAC name of 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide (CID 71844708) is 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide.
What is the SMILES notation for 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide?
The canonical SMILES for 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide is CCCCOc1ccc(-c2nnc(CN3CCC(S(=O)(=O)NC4CC4)C3)o2)cc1.
What is the InChIKey of 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide?
The InChIKey is YQWWZKFDCQPVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-2-3-12-27-17-8-4-15(5-9-17)20-22-21-19(28-20)14-24-11-10-18(13-24)29(25,26)23-16-6-7-16/h4-5,8-9,16,18,23H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide?
1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide has a molecular weight of 420.54 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyrrolidine-3-sulfonamide is sourced from PubChem (CID 71844708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).