N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C17H19FN2O6S — CID 46534971

IUPACN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc(F)cc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19FN2O6S/c1-11-8-13(18)4-5-17(11)27(23,24)19-7-6-12-9-15(25-2)16(26-3)10-14(12)20(21)22/h4-5,8-10,19H,6-7H2,1-3H3
InChIKeySZECWLABUZGLDH-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 46534971) has the molecular formula C17H19FN2O6S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID46534971
Molecular FormulaC17H19FN2O6S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC NameN-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCOc1cc(CCNS(=O)(=O)c2ccc(F)cc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19FN2O6S/c1-11-8-13(18)4-5-17(11)27(23,24)19-7-6-12-9-15(25-2)16(26-3)10-14(12)20(21)22/h4-5,8-10,19H,6-7H2,1-3H3
InChIKeySZECWLABUZGLDH-UHFFFAOYSA-N
XLogP2.58
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide 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

4-fluoro-2-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113095695
4-fluoro-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 110787563
N-[2-(2,5-difluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110788206
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(methoxymethyl)pyrazole-3-sulfonamide
CID 91651774
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110415999
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 46534971) is N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is COc1cc(CCNS(=O)(=O)c2ccc(F)cc2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SZECWLABUZGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O6S/c1-11-8-13(18)4-5-17(11)27(23,24)19-7-6-12-9-15(25-2)16(26-3)10-14(12)20(21)22/h4-5,8-10,19H,6-7H2,1-3H3.
What are the key properties of N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 398.41 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 46534971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).