naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate

C28H25NO5S — CID 2540593

IUPACnaphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H25NO5S/c1-33-26-16-15-22(28(30)34-19-23-11-6-10-20-8-2-4-13-24(20)23)18-27(26)35(31,32)29-17-7-12-21-9-3-5-14-25(21)29/h2-6,8-11,13-16,18H,7,12,17,19H2,1H3
InChIKeyKLRYOIXOFRLWSH-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.35
Rot. Bonds6

About naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate

naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 2540593) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID2540593
Molecular FormulaC28H25NO5S
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Namenaphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H25NO5S/c1-33-26-16-15-22(28(30)34-19-23-11-6-10-20-8-2-4-13-24(20)23)18-27(26)35(31,32)29-17-7-12-21-9-3-5-14-25(21)29/h2-6,8-11,13-16,18H,7,12,17,19H2,1H3
InChIKeyKLRYOIXOFRLWSH-UHFFFAOYSA-N
XLogP5.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 4527658
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
(5-acetyl-2-methoxyphenyl)methyl 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2477303
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2596134
N-butyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-methylbenzamide
CID 27702630
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 43046318
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2576633
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (CID 2540593) is naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)OCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is KLRYOIXOFRLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5S/c1-33-26-16-15-22(28(30)34-19-23-11-6-10-20-8-2-4-13-24(20)23)18-27(26)35(31,32)29-17-7-12-21-9-3-5-14-25(21)29/h2-6,8-11,13-16,18H,7,12,17,19H2,1H3.
What are the key properties of naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 487.58 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 2540593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).