[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C22H25ClN2O5S2 — CID 4679055

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H25ClN2O5S2/c1-31-14-12-19(24-32(28,29)18-10-8-17(23)9-11-18)22(27)30-15-21(26)25-13-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-11,19,24H,4,6,12-15H2,1H3
InChIKeyZMDUIBCIXMCVFU-UHFFFAOYSA-N
MW497.04 g/mol
LogP3.26
Rot. Bonds9

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 4679055) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID4679055
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H25ClN2O5S2/c1-31-14-12-19(24-32(28,29)18-10-8-17(23)9-11-18)22(27)30-15-21(26)25-13-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-11,19,24H,4,6,12-15H2,1H3
InChIKeyZMDUIBCIXMCVFU-UHFFFAOYSA-N
XLogP3.26
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 4679055) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is ZMDUIBCIXMCVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/c1-31-14-12-19(24-32(28,29)18-10-8-17(23)9-11-18)22(27)30-15-21(26)25-13-4-6-16-5-2-3-7-20(16)25/h2-3,5,7-11,19,24H,4,6,12-15H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 497.04 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4679055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).