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

C16H19NO4S — CID 748770

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-20-15-9-8-13(12-16(15)21-2)10-11-17-22(18,19)14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeySIKXOAQIYJWILF-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.22
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 748770) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID748770
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-20-15-9-8-13(12-16(15)21-2)10-11-17-22(18,19)14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeySIKXOAQIYJWILF-UHFFFAOYSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide (CID 748770) is N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is SIKXOAQIYJWILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-20-15-9-8-13(12-16(15)21-2)10-11-17-22(18,19)14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 321.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 748770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).