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

C16H19NO6S2 — CID 46556031

IUPACN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C16H19NO6S2/c1-22-15-9-4-12(10-16(15)23-2)11-17-25(20,21)14-7-5-13(6-8-14)24(3,18)19/h4-10,17H,11H2,1-3H3
InChIKeyQZXMDLQAICEAOI-UHFFFAOYSA-N
MW385.46 g/mol
LogP1.59
Rot. Bonds7

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

N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 46556031) has the molecular formula C16H19NO6S2 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID46556031
Molecular FormulaC16H19NO6S2
Molecular Weight385.46 g/mol
Exact Mass385.07
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C16H19NO6S2/c1-22-15-9-4-12(10-16(15)23-2)11-17-25(20,21)14-7-5-13(6-8-14)24(3,18)19/h4-10,17H,11H2,1-3H3
InChIKeyQZXMDLQAICEAOI-UHFFFAOYSA-N
XLogP1.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 46595747
N-[(3,4-dimethoxyphenyl)methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 7938177
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7510289
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,5-dioxopyrrolidin-1-yl)-4-methoxybenzenesulfonamide
CID 100556461
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 9191426
N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178750
N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 94633814
3,4-dimethoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665317
3,4-dimethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46778268
N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide (CID 46556031) is N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is QZXMDLQAICEAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6S2/c1-22-15-9-4-12(10-16(15)23-2)11-17-25(20,21)14-7-5-13(6-8-14)24(3,18)19/h4-10,17H,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide?
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 385.46 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 46556031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).