N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

C23H26N2O7S — CID 654407

IUPACN-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)CC2COCCO2)cc1
InChIInChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyIZAZPLRAWSHEBB-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.15
Rot. Bonds8

About N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide

N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 654407) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID654407
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)CC2COCCO2)cc1
InChIInChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyIZAZPLRAWSHEBB-UHFFFAOYSA-N
XLogP2.15
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 654407) is N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2cc3ccc(OC)cc3[nH]c2=O)CC2COCCO2)cc1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is IZAZPLRAWSHEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 654407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).