5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C16H26N2O3S — CID 139844167

IUPAC5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCCCCOc1ccc(CCN2CCCC2)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H26N2O3S/c1-2-3-12-21-15-7-6-14(16(13-15)22(17,19)20)8-11-18-9-4-5-10-18/h6-7,13H,2-5,8-12H2,1H3,(H2,17,19,20)
InChIKeyVGPSMMKZHFAQNI-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.15
Rot. Bonds8

About 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 139844167) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID139844167
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCCCCOc1ccc(CCN2CCCC2)c(S(N)(=O)=O)c1
InChIInChI=1S/C16H26N2O3S/c1-2-3-12-21-15-7-6-14(16(13-15)22(17,19)20)8-11-18-9-4-5-10-18/h6-7,13H,2-5,8-12H2,1H3,(H2,17,19,20)
InChIKeyVGPSMMKZHFAQNI-UHFFFAOYSA-N
XLogP2.15
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 139844167) is 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CCCCOc1ccc(CCN2CCCC2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is VGPSMMKZHFAQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-2-3-12-21-15-7-6-14(16(13-15)22(17,19)20)8-11-18-9-4-5-10-18/h6-7,13H,2-5,8-12H2,1H3,(H2,17,19,20).
What are the key properties of 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 326.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 139844167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).