N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide

C16H19NO4S2 — CID 49189865

IUPACN-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-17(12-5-10-15(20-2)16(11-12)21-3)23(18,19)14-8-6-13(22-4)7-9-14/h5-11H,1-4H3
InChIKeyMUBVQFIIDNVNPL-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.25
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide

N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 49189865) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
PubChem CID49189865
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC NameN-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
SMILESCOc1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H19NO4S2/c1-17(12-5-10-15(20-2)16(11-12)21-3)23(18,19)14-8-6-13(22-4)7-9-14/h5-11H,1-4H3
InChIKeyMUBVQFIIDNVNPL-UHFFFAOYSA-N
XLogP3.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 49189224
N-(4-chlorophenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 100515884
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3-chloro-4-methoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 99629001
N-(3,4-difluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94661208
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]benzamide
CID 1022029
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3,4-dimethoxybenzoate
CID 71904208
3-chloro-N-(4-fluorophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94621880
4-chloro-N-[3-(hydrazinesulfonyl)-4-methoxyphenyl]-N-methylbenzenesulfonamide
CID 71945594
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N,N-diethylbenzamide
CID 126388487
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591591
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzenesulfonamide
CID 43886103

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide (CID 49189865) is N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide is COc1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is MUBVQFIIDNVNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-17(12-5-10-15(20-2)16(11-12)21-3)23(18,19)14-8-6-13(22-4)7-9-14/h5-11H,1-4H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide?
N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 353.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-N-methyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 49189865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).