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

C17H21NO4S — CID 703894

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H21NO4S/c1-13-4-7-15(8-5-13)23(19,20)18-11-10-14-6-9-16(21-2)17(12-14)22-3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyUOGKETJBQQAPPZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.53
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 703894) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID703894
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H21NO4S/c1-13-4-7-15(8-5-13)23(19,20)18-11-10-14-6-9-16(21-2)17(12-14)22-3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyUOGKETJBQQAPPZ-UHFFFAOYSA-N
XLogP2.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.53
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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide (CID 703894) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide is COc1ccc(CCNS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is UOGKETJBQQAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-13-4-7-15(8-5-13)23(19,20)18-11-10-14-6-9-16(21-2)17(12-14)22-3/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.53, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 703894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).