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

C17H21NO4S — CID 8894355

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H21NO4S/c1-18(23(19,20)15-7-5-4-6-8-15)12-11-14-9-10-16(21-2)17(13-14)22-3/h4-10,13H,11-12H2,1-3H3
InChIKeyNUTYLJCGABRBIC-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.57
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide (PubChem CID 8894355) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide
PubChem CID8894355
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(CCN(C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C17H21NO4S/c1-18(23(19,20)15-7-5-4-6-8-15)12-11-14-9-10-16(21-2)17(13-14)22-3/h4-10,13H,11-12H2,1-3H3
InChIKeyNUTYLJCGABRBIC-UHFFFAOYSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide (CID 8894355) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide is COc1ccc(CCN(C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide?
The InChIKey is NUTYLJCGABRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-18(23(19,20)15-7-5-4-6-8-15)12-11-14-9-10-16(21-2)17(13-14)22-3/h4-10,13H,11-12H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 8894355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).