5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

C13H20ClFN2O2S — CID 61110881

IUPAC5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)13-7-12(16)11(15)6-10(13)14/h6-9H,5,16H2,1-4H3
InChIKeyMSFJAQVDOQCPHL-UHFFFAOYSA-N
MW322.83 g/mol
LogP3.12
Rot. Bonds5

About 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (PubChem CID 61110881) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
PubChem CID61110881
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
SMILESCC(C)CC(C)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)13-7-12(16)11(15)6-10(13)14/h6-9H,5,16H2,1-4H3
InChIKeyMSFJAQVDOQCPHL-UHFFFAOYSA-N
XLogP3.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide 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-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide (CID 61110881) is 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide is CC(C)CC(C)N(C)S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is MSFJAQVDOQCPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O2S/c1-8(2)5-9(3)17(4)20(18,19)13-7-12(16)11(15)6-10(13)14/h6-9H,5,16H2,1-4H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 322.83 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 61110881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).