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

C23H21NO5S — CID 4527658

IUPACphenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H21NO5S/c1-28-21-14-13-18(23(25)29-19-10-3-2-4-11-19)16-22(21)30(26,27)24-15-7-9-17-8-5-6-12-20(17)24/h2-6,8,10-14,16H,7,9,15H2,1H3
InChIKeyZRXVLELKGDLMKU-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.06
Rot. Bonds5

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

phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (PubChem CID 4527658) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.

Molecular Properties

Compound Namephenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
PubChem CID4527658
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Namephenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H21NO5S/c1-28-21-14-13-18(23(25)29-19-10-3-2-4-11-19)16-22(21)30(26,27)24-15-7-9-17-8-5-6-12-20(17)24/h2-6,8,10-14,16H,7,9,15H2,1H3
InChIKeyZRXVLELKGDLMKU-UHFFFAOYSA-N
XLogP4.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

naphthalen-1-ylmethyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2540593
N-(2-aminoethyl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzamide
CID 119383156
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 3997114
1-(2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 51169545
N-butyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-methylbenzamide
CID 27702630
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate
CID 2596134
methyl 3-[(6-bromo-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-4-methoxybenzoate
CID 71865336
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 26241457
1-(5-chloro-2-methoxyphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepine
CID 86621011
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2576633
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]benzamide
CID 43046318

Frequently Asked Questions

What is the IUPAC name of phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The IUPAC name of phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate (CID 4527658) is phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate.
What is the SMILES notation for phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The canonical SMILES for phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
The InChIKey is ZRXVLELKGDLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-28-21-14-13-18(23(25)29-19-10-3-2-4-11-19)16-22(21)30(26,27)24-15-7-9-17-8-5-6-12-20(17)24/h2-6,8,10-14,16H,7,9,15H2,1H3.
What are the key properties of phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate?
phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate has a molecular weight of 423.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxybenzoate is sourced from PubChem (CID 4527658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).