N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide

C19H23BrFNO4S — CID 170331880

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide
SMILESCOC(CN(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)cc1C)OC
InChIInChI=1S/C19H23BrFNO4S/c1-13-5-8-18(14(2)9-13)27(23,24)22(12-19(25-3)26-4)11-15-6-7-16(20)10-17(15)21/h5-10,19H,11-12H2,1-4H3
InChIKeyADCKSWNNQUYXMU-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.01
Rot. Bonds8

About N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide

N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide (PubChem CID 170331880) has the molecular formula C19H23BrFNO4S and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide
PubChem CID170331880
Molecular FormulaC19H23BrFNO4S
Molecular Weight460.37 g/mol
Exact Mass459.05
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide
SMILESCOC(CN(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)cc1C)OC
InChIInChI=1S/C19H23BrFNO4S/c1-13-5-8-18(14(2)9-13)27(23,24)22(12-19(25-3)26-4)11-15-6-7-16(20)10-17(15)21/h5-10,19H,11-12H2,1-4H3
InChIKeyADCKSWNNQUYXMU-UHFFFAOYSA-N
XLogP4.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide 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 N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide (CID 170331880) is N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide is COC(CN(Cc1ccc(Br)cc1F)S(=O)(=O)c1ccc(C)cc1C)OC.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide?
The InChIKey is ADCKSWNNQUYXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO4S/c1-13-5-8-18(14(2)9-13)27(23,24)22(12-19(25-3)26-4)11-15-6-7-16(20)10-17(15)21/h5-10,19H,11-12H2,1-4H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide?
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide has a molecular weight of 460.37 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 170331880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).