2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide

C22H32N2O3S — CID 71388033

IUPAC2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
SMILESCCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H32N2O3S/c1-3-5-12-24-17-19-15-21(27-13-6-4-2)20(22(16-19)28(23,25)26)14-18-10-8-7-9-11-18/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26)
InChIKeyIRBRSHCGIKUBTA-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.99
Rot. Bonds12

About 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide

2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide (PubChem CID 71388033) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
PubChem CID71388033
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
SMILESCCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H32N2O3S/c1-3-5-12-24-17-19-15-21(27-13-6-4-2)20(22(16-19)28(23,25)26)14-18-10-8-7-9-11-18/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26)
InChIKeyIRBRSHCGIKUBTA-UHFFFAOYSA-N
XLogP3.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
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 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide (CID 71388033) is 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide is CCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide?
The InChIKey is IRBRSHCGIKUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-3-5-12-24-17-19-15-21(27-13-6-4-2)20(22(16-19)28(23,25)26)14-18-10-8-7-9-11-18/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide?
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide has a molecular weight of 404.58 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 71388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).