3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide

C17H20INO4S — CID 60597563

IUPAC3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1OCC
InChIInChI=1S/C17H20INO4S/c1-4-22-16-9-7-14(11-17(16)23-5-2)24(20,21)19-15-8-6-13(18)10-12(15)3/h6-11,19H,4-5H2,1-3H3
InChIKeyVYDUEFLIARENDT-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.20
Rot. Bonds7

About 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide

3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide (PubChem CID 60597563) has the molecular formula C17H20INO4S and a molecular weight of 461.32 g/mol. Its IUPAC name is 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
PubChem CID60597563
Molecular FormulaC17H20INO4S
Molecular Weight461.32 g/mol
Exact Mass461.02
IUPAC Name3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1OCC
InChIInChI=1S/C17H20INO4S/c1-4-22-16-9-7-14(11-17(16)23-5-2)24(20,21)19-15-8-6-13(18)10-12(15)3/h6-11,19H,4-5H2,1-3H3
InChIKeyVYDUEFLIARENDT-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-3,4-diethoxybenzenesulfonamide
CID 9055836
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
CID 27658180
4-bromo-N-(2,4-dimethylphenyl)-3-ethoxybenzenesulfonamide
CID 39845518
4-ethoxy-3-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 4214214
3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 9056028
3,4-difluoro-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 3838245
N-(2,5-diethoxyphenyl)-4-iodobenzenesulfonamide
CID 3792893
3,4-diethoxy-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 27658093
3,4-diethoxy-N-[2-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 17481529
N-[2-[(2R)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055938
N-(5-chloro-2-methoxyphenyl)-3,4-diethoxybenzenesulfonamide
CID 9172723
N-[2-[(2S)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055939

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide (CID 60597563) is 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
The InChIKey is VYDUEFLIARENDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INO4S/c1-4-22-16-9-7-14(11-17(16)23-5-2)24(20,21)19-15-8-6-13(18)10-12(15)3/h6-11,19H,4-5H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide?
3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide has a molecular weight of 461.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 60597563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).