N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide

C17H21NO4S2 — CID 43886103

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C17H21NO4S2/c1-12(13-5-10-16(21-2)17(11-13)22-3)18-24(19,20)15-8-6-14(23-4)7-9-15/h5-12,18H,1-4H3
InChIKeyHCKOFMHUYYJOND-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.47
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide (PubChem CID 43886103) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
PubChem CID43886103
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C17H21NO4S2/c1-12(13-5-10-16(21-2)17(11-13)22-3)18-24(19,20)15-8-6-14(23-4)7-9-15/h5-12,18H,1-4H3
InChIKeyHCKOFMHUYYJOND-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]benzenesulfonamide
CID 43874224
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 46778206
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 22201245
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 18097055
N-[2-methoxy-5-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]sulfamoyl]phenyl]propanamide
CID 28558016
N-[5-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoyl]-2-methoxyphenyl]acetamide
CID 28557971
4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
CID 92678167
4-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzene-1,4-disulfonamide
CID 46633618
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 22201254
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 28560633
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
CID 28560607
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide (CID 43886103) is N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(SC)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
The InChIKey is HCKOFMHUYYJOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-12(13-5-10-16(21-2)17(11-13)22-3)18-24(19,20)15-8-6-14(23-4)7-9-15/h5-12,18H,1-4H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide has a molecular weight of 367.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 43886103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).