N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide

C27H26N2O5S — CID 159513296

IUPACN-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide
SMILESCCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1cccnc1)=CC2
InChIInChI=1S/C27H26N2O5S/c1-3-34-26-9-5-4-8-24(26)29(2)35(32,33)21-13-11-20-12-14-22(27(31)23(20)17-21)25(30)15-10-19-7-6-16-28-18-19/h4-9,11,13-14,16-18H,3,10,12,15H2,1-2H3
InChIKeyOGXTVHNELXDHHT-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.17
Rot. Bonds9

About N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide

N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide (PubChem CID 159513296) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide
PubChem CID159513296
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide
SMILESCCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1cccnc1)=CC2
InChIInChI=1S/C27H26N2O5S/c1-3-34-26-9-5-4-8-24(26)29(2)35(32,33)21-13-11-20-12-14-22(27(31)23(20)17-21)25(30)15-10-19-7-6-16-28-18-19/h4-9,11,13-14,16-18H,3,10,12,15H2,1-2H3
InChIKeyOGXTVHNELXDHHT-UHFFFAOYSA-N
XLogP4.17
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide?
The IUPAC name of N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide (CID 159513296) is N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide?
The canonical SMILES for N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide is CCOc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)C(=O)C(C(=O)CCc1cccnc1)=CC2.
What is the InChIKey of N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide?
The InChIKey is OGXTVHNELXDHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-34-26-9-5-4-8-24(26)29(2)35(32,33)21-13-11-20-12-14-22(27(31)23(20)17-21)25(30)15-10-19-7-6-16-28-18-19/h4-9,11,13-14,16-18H,3,10,12,15H2,1-2H3.
What are the key properties of N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide?
N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide has a molecular weight of 490.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-N-methyl-8-oxo-7-(3-pyridin-3-ylpropanoyl)-5H-naphthalene-2-sulfonamide is sourced from PubChem (CID 159513296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).