3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide

C26H29Cl2NO4S — CID 146240839

IUPAC3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccccc1C(Cl)Cc1ccc(S(N)(=O)=O)cc1CC(Cl)c1ccccc1OCC
InChIInChI=1S/C26H29Cl2NO4S/c1-3-32-25-11-7-5-9-21(25)23(27)16-18-13-14-20(34(29,30)31)15-19(18)17-24(28)22-10-6-8-12-26(22)33-4-2/h5-15,23-24H,3-4,16-17H2,1-2H3,(H2,29,30,31)
InChIKeyWHTKJUFLBFHQPQ-UHFFFAOYSA-N
MW522.49 g/mol
LogP6.18
Rot. Bonds11

About 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide

3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 146240839) has the molecular formula C26H29Cl2NO4S and a molecular weight of 522.49 g/mol. Its IUPAC name is 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID146240839
Molecular FormulaC26H29Cl2NO4S
Molecular Weight522.49 g/mol
Exact Mass521.12
IUPAC Name3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide
SMILESCCOc1ccccc1C(Cl)Cc1ccc(S(N)(=O)=O)cc1CC(Cl)c1ccccc1OCC
InChIInChI=1S/C26H29Cl2NO4S/c1-3-32-25-11-7-5-9-21(25)23(27)16-18-13-14-20(34(29,30)31)15-19(18)17-24(28)22-10-6-8-12-26(22)33-4-2/h5-15,23-24H,3-4,16-17H2,1-2H3,(H2,29,30,31)
InChIKeyWHTKJUFLBFHQPQ-UHFFFAOYSA-N
XLogP6.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.49
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-ethoxyanilino)benzenesulfonamide
CID 82900046
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870
1-[2-chloro-2-(2-ethoxyphenyl)ethyl]-4-fluorobenzene
CID 63543511
(2-ethoxyphenyl) 3-sulfamoylbenzenesulfonate
CID 31066432
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
(2-ethoxyphenyl)-(4-methylsulfonylphenyl)methanamine
CID 115853675
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
3-ethyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170999141
(3,4-diethylphenyl)-(2-ethoxyphenyl)methanol
CID 115482646
(2-ethoxyphenyl)-(4-methylsulfonylphenyl)methanol
CID 115795717
5-amino-6-ethoxynaphthalene-2-sulfonamide
CID 154105512

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide (CID 146240839) is 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide is CCOc1ccccc1C(Cl)Cc1ccc(S(N)(=O)=O)cc1CC(Cl)c1ccccc1OCC.
What is the InChIKey of 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is WHTKJUFLBFHQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO4S/c1-3-32-25-11-7-5-9-21(25)23(27)16-18-13-14-20(34(29,30)31)15-19(18)17-24(28)22-10-6-8-12-26(22)33-4-2/h5-15,23-24H,3-4,16-17H2,1-2H3,(H2,29,30,31).
What are the key properties of 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide?
3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 522.49 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-chloro-2-(2-ethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 146240839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).