[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate

C17H21NO6S — CID 130318795

IUPAC[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate
SMILESCCCS(=O)(=O)ON(C)C(=O)c1cc2cccc(OC)c2cc1OC
InChIInChI=1S/C17H21NO6S/c1-5-9-25(20,21)24-18(2)17(19)14-10-12-7-6-8-15(22-3)13(12)11-16(14)23-4/h6-8,10-11H,5,9H2,1-4H3
InChIKeyQOODGRWTJCIFSS-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.60
Rot. Bonds7

About [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate

[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate (PubChem CID 130318795) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate.

Molecular Properties

Compound Name[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate
PubChem CID130318795
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate
SMILESCCCS(=O)(=O)ON(C)C(=O)c1cc2cccc(OC)c2cc1OC
InChIInChI=1S/C17H21NO6S/c1-5-9-25(20,21)24-18(2)17(19)14-10-12-7-6-8-15(22-3)13(12)11-16(14)23-4/h6-8,10-11H,5,9H2,1-4H3
InChIKeyQOODGRWTJCIFSS-UHFFFAOYSA-N
XLogP2.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5-methoxynaphthalene-2-carbonyl)-methylamino] methanesulfonate
CID 129224202
5-methoxynaphthalene-2,3-dicarboxylic acid
CID 10467078
ethyl 3,8-dimethoxynaphthalene-2-carboxylate
CID 170872170
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
N-butyl-2,3-dimethoxy-N-methylbenzamide
CID 78796146
N-ethyl-5-fluoro-2-methoxy-N-naphthalen-1-ylbenzamide
CID 55614672
N-[(2,3-dimethoxyphenyl)methyl]-3-ethoxy-N-methylnaphthalene-2-carboxamide
CID 18131988
(2,6-dimethoxyphenyl) N,N-dimethylsulfamate
CID 177459902
2-[(3,8-dimethoxynaphthalen-2-yl)amino]acetic acid
CID 66808047
(6,7-dihydroxynaphthalen-1-yl) pentane-1-sulfonate
CID 174485461
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
[(1,4-dimethoxynaphthalene-2-carbonyl)-methylamino] benzenesulfonate
CID 130318797

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate?
The IUPAC name of [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate (CID 130318795) is [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate.
What is the SMILES notation for [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate?
The canonical SMILES for [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate is CCCS(=O)(=O)ON(C)C(=O)c1cc2cccc(OC)c2cc1OC.
What is the InChIKey of [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate?
The InChIKey is QOODGRWTJCIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-5-9-25(20,21)24-18(2)17(19)14-10-12-7-6-8-15(22-3)13(12)11-16(14)23-4/h6-8,10-11H,5,9H2,1-4H3.
What are the key properties of [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate?
[(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate has a molecular weight of 367.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethoxynaphthalene-2-carbonyl)-methylamino] propane-1-sulfonate is sourced from PubChem (CID 130318795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).