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

C17H21NO6S2 — CID 9056028

IUPAC3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C17H21NO6S2/c1-4-23-16-11-10-15(12-17(16)24-5-2)26(21,22)18-13-6-8-14(9-7-13)25(3,19)20/h6-12,18H,4-5H2,1-3H3
InChIKeyKFHJMTAXFLWHEQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.69
Rot. Bonds8

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

3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 9056028) has the molecular formula C17H21NO6S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
PubChem CID9056028
Molecular FormulaC17H21NO6S2
Molecular Weight399.49 g/mol
Exact Mass399.08
IUPAC Name3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C17H21NO6S2/c1-4-23-16-11-10-15(12-17(16)24-5-2)26(21,22)18-13-6-8-14(9-7-13)25(3,19)20/h6-12,18H,4-5H2,1-3H3
InChIKeyKFHJMTAXFLWHEQ-UHFFFAOYSA-N
XLogP2.69
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-diethoxy-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 27658093
N-[4-(diethylamino)phenyl]-3,4-diethoxybenzenesulfonamide
CID 9030499
3,4-diethoxy-N-(3-iodophenyl)benzenesulfonamide
CID 27658180
S-[4-[(3,4-diethoxyphenyl)sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56508235
3,4-diethoxy-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 9030518
3,4-diethoxy-N-[2-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 17481529
3,5-dichloro-N-(3,4-diethoxyphenyl)benzenesulfonamide
CID 8851611
N-(2,3-dimethylphenyl)-3,4-diethoxybenzenesulfonamide
CID 9055836
N-[5-[(3,4-diethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656762
3-chloro-4-ethoxy-N-phenylbenzenesulfonamide
CID 110758153
N-[2-[(2S)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055939
N-[2-[(2R)-butan-2-yl]phenyl]-3,4-diethoxybenzenesulfonamide
CID 9055938

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide (CID 9056028) is 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is KFHJMTAXFLWHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S2/c1-4-23-16-11-10-15(12-17(16)24-5-2)26(21,22)18-13-6-8-14(9-7-13)25(3,19)20/h6-12,18H,4-5H2,1-3H3.
What are the key properties of 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide?
3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 9056028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).