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

C22H24N2O6S — CID 650399

IUPACN-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H24N2O6S/c1-28-18-8-7-16-11-17(22(25)23-21(16)12-18)13-24(14-19-15-29-9-10-30-19)31(26,27)20-5-3-2-4-6-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,25)
InChIKeyVBQDDBCYKDFDDV-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.14
Rot. Bonds7

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

N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 650399) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID650399
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H24N2O6S/c1-28-18-8-7-16-11-17(22(25)23-21(16)12-18)13-24(14-19-15-29-9-10-30-19)31(26,27)20-5-3-2-4-6-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,25)
InChIKeyVBQDDBCYKDFDDV-UHFFFAOYSA-N
XLogP2.14
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 650399) is N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is VBQDDBCYKDFDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-28-18-8-7-16-11-17(22(25)23-21(16)12-18)13-24(14-19-15-29-9-10-30-19)31(26,27)20-5-3-2-4-6-20/h2-8,11-12,19H,9-10,13-15H2,1H3,(H,23,25).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 650399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).