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

C22H23ClN2O6S — CID 655996

IUPAC4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H23ClN2O6S/c1-29-18-5-2-15-10-16(22(26)24-21(15)11-18)12-25(13-19-14-30-8-9-31-19)32(27,28)20-6-3-17(23)4-7-20/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,24,26)
InChIKeyDUZGEINFFUFFGA-UHFFFAOYSA-N
MW478.95 g/mol
LogP2.80
Rot. Bonds7

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

4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (PubChem CID 655996) has the molecular formula C22H23ClN2O6S and a molecular weight of 478.95 g/mol. Its IUPAC name is 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
PubChem CID655996
Molecular FormulaC22H23ClN2O6S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H23ClN2O6S/c1-29-18-5-2-15-10-16(22(26)24-21(15)11-18)12-25(13-19-14-30-8-9-31-19)32(27,28)20-6-3-17(23)4-7-20/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,24,26)
InChIKeyDUZGEINFFUFFGA-UHFFFAOYSA-N
XLogP2.80
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1437034
N-[[(2R)-1,4-dioxan-2-yl]methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2,4,6-trimethylbenzenesulfonamide
CID 1437036
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
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
2-chloro-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1164813
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-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1168870
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3185987
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide (CID 655996) is 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1.
What is the InChIKey of 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
The InChIKey is DUZGEINFFUFFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O6S/c1-29-18-5-2-15-10-16(22(26)24-21(15)11-18)12-25(13-19-14-30-8-9-31-19)32(27,28)20-6-3-17(23)4-7-20/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide?
4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide has a molecular weight of 478.95 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,4-dioxan-2-ylmethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 655996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).