2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine

C26H43N3O3S — CID 159665178

IUPAC2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine
SMILESCCCCN.CCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H32N2O3S.C4H11N/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;1-2-3-4-5/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26);2-5H2,1H3
InChIKeyMTHVGHBWMHITMW-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.74
Rot. Bonds14

About 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine

2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine (PubChem CID 159665178) has the molecular formula C26H43N3O3S and a molecular weight of 477.72 g/mol. Its IUPAC name is 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine.

Molecular Properties

Compound Name2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine
PubChem CID159665178
Molecular FormulaC26H43N3O3S
Molecular Weight477.72 g/mol
Exact Mass477.30
IUPAC Name2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine
SMILESCCCCN.CCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C22H32N2O3S.C4H11N/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;1-2-3-4-5/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26);2-5H2,1H3
InChIKeyMTHVGHBWMHITMW-UHFFFAOYSA-N
XLogP4.74
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
CID 71388033
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120228
N-benzyl-1-phenylmethanamine;butan-1-amine
CID 174958540
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
azane;N-benzylbutan-1-amine
CID 175388745
N-benzyl-2-[2-(2-butoxyethoxy)ethoxy]ethanamine
CID 104561301
N-benzyl-2-butoxy-4-methylbenzenesulfonamide
CID 16645128
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537
2-butoxy-5-chlorobenzenesulfonamide
CID 62103523

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine?
The IUPAC name of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine (CID 159665178) is 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine.
What is the SMILES notation for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine?
The canonical SMILES for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine is CCCCN.CCCCNCc1cc(OCCCC)c(Cc2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine?
The InChIKey is MTHVGHBWMHITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S.C4H11N/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;1-2-3-4-5/h7-11,15-16,24H,3-6,12-14,17H2,1-2H3,(H2,23,25,26);2-5H2,1H3.
What are the key properties of 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine?
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine has a molecular weight of 477.72 g/mol, XLogP of 4.74, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine is sourced from PubChem (CID 159665178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).