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

C17H22N2O4S — CID 4722332

IUPAC4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C17H22N2O4S/c1-22-16-8-5-14(11-17(16)23-2)12-19-10-9-13-3-6-15(7-4-13)24(18,20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H2,18,20,21)
InChIKeyTZCPALNCOZRZIG-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.68
Rot. Bonds8

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

4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 4722332) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID4722332
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIInChI=1S/C17H22N2O4S/c1-22-16-8-5-14(11-17(16)23-2)12-19-10-9-13-3-6-15(7-4-13)24(18,20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H2,18,20,21)
InChIKeyTZCPALNCOZRZIG-UHFFFAOYSA-N
XLogP1.68
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 4722332) is 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide is COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1OC.
What is the InChIKey of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is TZCPALNCOZRZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-22-16-8-5-14(11-17(16)23-2)12-19-10-9-13-3-6-15(7-4-13)24(18,20)21/h3-8,11,19H,9-10,12H2,1-2H3,(H2,18,20,21).
What are the key properties of 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,4-dimethoxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4722332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).