2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide

C25H30N2O3S — CID 54216800

IUPAC2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide
SMILESCCCCOc1cc(CNCc2ccccc2)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-2-3-14-30-24-16-22(19-27-18-21-12-8-5-9-13-21)17-25(31(26,28)29)23(24)15-20-10-6-4-7-11-20/h4-13,16-17,27H,2-3,14-15,18-19H2,1H3,(H2,26,28,29)
InChIKeyPZTBQOIGTBMLNH-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.39
Rot. Bonds11

About 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide

2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide (PubChem CID 54216800) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide
PubChem CID54216800
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide
SMILESCCCCOc1cc(CNCc2ccccc2)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-2-3-14-30-24-16-22(19-27-18-21-12-8-5-9-13-21)17-25(31(26,28)29)23(24)15-20-10-6-4-7-11-20/h4-13,16-17,27H,2-3,14-15,18-19H2,1H3,(H2,26,28,29)
InChIKeyPZTBQOIGTBMLNH-UHFFFAOYSA-N
XLogP4.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.39
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-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide?
The IUPAC name of 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide (CID 54216800) is 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide.
What is the SMILES notation for 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide?
The canonical SMILES for 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide is CCCCOc1cc(CNCc2ccccc2)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide?
The InChIKey is PZTBQOIGTBMLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-2-3-14-30-24-16-22(19-27-18-21-12-8-5-9-13-21)17-25(31(26,28)29)23(24)15-20-10-6-4-7-11-20/h4-13,16-17,27H,2-3,14-15,18-19H2,1H3,(H2,26,28,29).
What are the key properties of 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide?
2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide has a molecular weight of 438.59 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(benzylamino)methyl]-3-butoxybenzenesulfonamide is sourced from PubChem (CID 54216800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).