[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate

C20H19NO6S — CID 130318797

IUPAC[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate
SMILESCOc1cc(C(=O)N(C)OS(=O)(=O)c2ccccc2)c(OC)c2ccccc12
InChIInChI=1S/C20H19NO6S/c1-21(27-28(23,24)14-9-5-4-6-10-14)20(22)17-13-18(25-2)15-11-7-8-12-16(15)19(17)26-3/h4-13H,1-3H3
InChIKeyPRZKKMYXYWJBMK-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.25
Rot. Bonds6

About [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate

[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate (PubChem CID 130318797) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate.

Molecular Properties

Compound Name[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate
PubChem CID130318797
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Name[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate
SMILESCOc1cc(C(=O)N(C)OS(=O)(=O)c2ccccc2)c(OC)c2ccccc12
InChIInChI=1S/C20H19NO6S/c1-21(27-28(23,24)14-9-5-4-6-10-14)20(22)17-13-18(25-2)15-11-7-8-12-16(15)19(17)26-3/h4-13H,1-3H3
InChIKeyPRZKKMYXYWJBMK-UHFFFAOYSA-N
XLogP3.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(diaminomethylidene)-1,4-dimethoxynaphthalene-2-carboxamide
CID 15940938
4-methoxy-1-phenylnaphthalene-2-carboxylic acid
CID 12870686
N-(benzenesulfonyl)-2-bromo-3,4,5-trimethoxy-N-(4-methylphenyl)benzamide
CID 19211300
1-N,4-N-dimethoxy-1-N,4-N-dimethylnaphthalene-1,4-dicarboxamide
CID 71406304
disodium;6-benzoyl-3,4-dimethoxybenzene-1,2-disulfonoperoxoate
CID 87207132
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate
CID 130318795
dimethyl 2-[[4-(benzenesulfonyloxy)-3-bromo-5-methoxyphenyl]methylidene]propanedioate
CID 126075940
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 90854315
(2,4-dimethoxynaphthalen-1-yl) N-benzylcarbamate
CID 19873104
1-(2-chlorophenyl)-4-methoxynaphthalene-2-carboxylic acid
CID 165354130

Frequently Asked Questions

What is the IUPAC name of [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate?
The IUPAC name of [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate (CID 130318797) is [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate.
What is the SMILES notation for [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate?
The canonical SMILES for [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate is COc1cc(C(=O)N(C)OS(=O)(=O)c2ccccc2)c(OC)c2ccccc12.
What is the InChIKey of [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate?
The InChIKey is PRZKKMYXYWJBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-21(27-28(23,24)14-9-5-4-6-10-14)20(22)17-13-18(25-2)15-11-7-8-12-16(15)19(17)26-3/h4-13H,1-3H3.
What are the key properties of [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate?
[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate has a molecular weight of 401.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate is sourced from PubChem (CID 130318797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).