N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide

C17H21NO6S2 — CID 31534310

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C17H21NO6S2/c1-18(12-13-5-10-16(23-2)17(11-13)24-3)26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-11H,12H2,1-4H3
InChIKeyLOSGYBUGPMWVIH-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.93
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide (PubChem CID 31534310) has the molecular formula C17H21NO6S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
PubChem CID31534310
Molecular FormulaC17H21NO6S2
Molecular Weight399.49 g/mol
Exact Mass399.08
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C17H21NO6S2/c1-18(12-13-5-10-16(23-2)17(11-13)24-3)26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-11H,12H2,1-4H3
InChIKeyLOSGYBUGPMWVIH-UHFFFAOYSA-N
XLogP1.93
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 7510031
4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
CID 30329611
1-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 55246405
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 30329404
N-[(3,4-dimethoxyphenyl)methyl]-N,4-diethylbenzenesulfonamide
CID 8801363
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534668
N-[(3-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534239
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 99956217

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide (CID 31534310) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
The InChIKey is LOSGYBUGPMWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S2/c1-18(12-13-5-10-16(23-2)17(11-13)24-3)26(21,22)15-8-6-14(7-9-15)25(4,19)20/h5-11H,12H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 31534310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).