2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

C16H16Cl3NO4S — CID 2729546

IUPAC2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)cc1OC
InChIInChI=1S/C16H16Cl3NO4S/c1-23-12-5-3-10(9-13(12)24-2)7-8-20-25(21,22)14-6-4-11(17)15(18)16(14)19/h3-6,9,20H,7-8H2,1-2H3
InChIKeyONZLGXDUKKISJO-UHFFFAOYSA-N
MW424.73 g/mol
LogP4.18
Rot. Bonds7

About 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide

2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 2729546) has the molecular formula C16H16Cl3NO4S and a molecular weight of 424.73 g/mol. Its IUPAC name is 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID2729546
Molecular FormulaC16H16Cl3NO4S
Molecular Weight424.73 g/mol
Exact Mass422.99
IUPAC Name2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)cc1OC
InChIInChI=1S/C16H16Cl3NO4S/c1-23-12-5-3-10(9-13(12)24-2)7-8-20-25(21,22)14-6-4-11(17)15(18)16(14)19/h3-6,9,20H,7-8H2,1-2H3
InChIKeyONZLGXDUKKISJO-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55353351
2,3-dichloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1314394
5-bromo-N-[2-(3,4-dichlorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 3746979
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 91758594
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
N-[2-(4-chlorophenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 17435586
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
4-[(2R)-butan-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 25467365
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (CID 2729546) is 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)cc1OC.
What is the InChIKey of 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is ONZLGXDUKKISJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO4S/c1-23-12-5-3-10(9-13(12)24-2)7-8-20-25(21,22)14-6-4-11(17)15(18)16(14)19/h3-6,9,20H,7-8H2,1-2H3.
What are the key properties of 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 424.73 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 2729546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).