3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide

C14H25N3O2S — CID 3595475

IUPAC3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1N
InChIInChI=1S/C14H25N3O2S/c1-4-7-10-16-14-9-8-12(11-13(14)15)20(18,19)17(5-2)6-3/h8-9,11,16H,4-7,10,15H2,1-3H3
InChIKeyWHTYVNKWRFHFHQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.51
Rot. Bonds8

About 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide

3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide (PubChem CID 3595475) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide
PubChem CID3595475
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1N
InChIInChI=1S/C14H25N3O2S/c1-4-7-10-16-14-9-8-12(11-13(14)15)20(18,19)17(5-2)6-3/h8-9,11,16H,4-7,10,15H2,1-3H3
InChIKeyWHTYVNKWRFHFHQ-UHFFFAOYSA-N
XLogP2.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide (CID 3595475) is 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide is CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1N.
What is the InChIKey of 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide?
The InChIKey is WHTYVNKWRFHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-7-10-16-14-9-8-12(11-13(14)15)20(18,19)17(5-2)6-3/h8-9,11,16H,4-7,10,15H2,1-3H3.
What are the key properties of 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide?
3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(butylamino)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 3595475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).