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

C23H26N2O6S — CID 1437034

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N2O6S/c1-16-3-7-21(8-4-16)32(27,28)25(14-20-15-30-9-10-31-20)13-18-11-17-5-6-19(29-2)12-22(17)24-23(18)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyRAUZNIMMPBINGX-HXUWFJFHSA-N
MW458.54 g/mol
LogP2.45
Rot. Bonds7

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

N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 1437034) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID1437034
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N2O6S/c1-16-3-7-21(8-4-16)32(27,28)25(14-20-15-30-9-10-31-20)13-18-11-17-5-6-19(29-2)12-22(17)24-23(18)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyRAUZNIMMPBINGX-HXUWFJFHSA-N
XLogP2.45
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 655996
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1437036
N-(1,4-dioxan-2-ylmethyl)-4-methyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 3203395
3-acetyl-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 3203447
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203422
4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203415
4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1373419
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3183997
4-tert-butyl-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 1436995
4-methoxy-N-(2-methoxyethyl)-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 4903579
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3765229

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide (CID 1437034) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is COc1ccc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2c1.
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is RAUZNIMMPBINGX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-16-3-7-21(8-4-16)32(27,28)25(14-20-15-30-9-10-31-20)13-18-11-17-5-6-19(29-2)12-22(17)24-23(18)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26)/t20-/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 458.54 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1437034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).