3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide

C16H18INO4S — CID 27658180

IUPAC3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1OCC
InChIInChI=1S/C16H18INO4S/c1-3-21-15-9-8-14(11-16(15)22-4-2)23(19,20)18-13-7-5-6-12(17)10-13/h5-11,18H,3-4H2,1-2H3
InChIKeyNABLGJCUHNMBJG-UHFFFAOYSA-N
MW447.29 g/mol
LogP3.89
Rot. Bonds7

About 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide

3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide (PubChem CID 27658180) has the molecular formula C16H18INO4S and a molecular weight of 447.29 g/mol. Its IUPAC name is 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
PubChem CID27658180
Molecular FormulaC16H18INO4S
Molecular Weight447.29 g/mol
Exact Mass447.00
IUPAC Name3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1OCC
InChIInChI=1S/C16H18INO4S/c1-3-21-15-9-8-14(11-16(15)22-4-2)23(19,20)18-13-7-5-6-12(17)10-13/h5-11,18H,3-4H2,1-2H3
InChIKeyNABLGJCUHNMBJG-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 53.89
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

3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 9056028
3,4-diethoxy-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 27658093
1-[3-[(3,4-diethoxyphenyl)sulfonylamino]phenyl]-3-methylurea
CID 36512808
3,4-diethoxy-N-[2-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 17481529
3,4-diethoxy-N-(4-iodo-2-methylphenyl)benzenesulfonamide
CID 60597563
N-[4-(diethylamino)phenyl]-3,4-diethoxybenzenesulfonamide
CID 9030499
3-chloro-4-ethoxy-N-phenylbenzenesulfonamide
CID 110758153
N-(2,3-dimethylphenyl)-3,4-diethoxybenzenesulfonamide
CID 9055836
N-[2-[(2R)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055938
N-[2-[(2S)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055939
S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56508235
4-ethoxy-3-methyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2991516

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide (CID 27658180) is 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide?
The InChIKey is NABLGJCUHNMBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INO4S/c1-3-21-15-9-8-14(11-16(15)22-4-2)23(19,20)18-13-7-5-6-12(17)10-13/h5-11,18H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide?
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide has a molecular weight of 447.29 g/mol, XLogP of 3.89, 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-(3-iodophenyl)benzenesulfonamide is sourced from PubChem (CID 27658180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).