5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide

C12H18ClFN2O2S — CID 61110960

IUPAC5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-3-5-6-16(4-2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3
InChIKeyJKONQOMCWSLVQP-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.87
Rot. Bonds6

About 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide

5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 61110960) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID61110960
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H18ClFN2O2S/c1-3-5-6-16(4-2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3
InChIKeyJKONQOMCWSLVQP-UHFFFAOYSA-N
XLogP2.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide 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 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide (CID 61110960) is 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is JKONQOMCWSLVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-3-5-6-16(4-2)19(17,18)12-8-11(15)10(14)7-9(12)13/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide?
5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-butyl-2-chloro-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61110960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).