(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C21H23N3O5S — CID 55535426

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)c2)CC1
InChIInChI=1S/C21H23N3O5S/c1-23-9-11-24(12-10-23)30(27,28)18-4-2-3-16(14-18)21(26)29-17-6-7-19-15(13-17)5-8-20(25)22-19/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,22,25)
InChIKeyGPUQAZIDXHVLHW-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.73
Rot. Bonds4

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 55535426) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID55535426
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)c2)CC1
InChIInChI=1S/C21H23N3O5S/c1-23-9-11-24(12-10-23)30(27,28)18-4-2-3-16(14-18)21(26)29-17-6-7-19-15(13-17)5-8-20(25)22-19/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,22,25)
InChIKeyGPUQAZIDXHVLHW-UHFFFAOYSA-N
XLogP1.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 18275651
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylsulfonylbenzoate
CID 18266738
(4-acetylphenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 8764211
6-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 31239886
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3,4-dimethoxybenzoate
CID 51329778
(3,4-dimethylphenyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 9097193
6-(4-propanoylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 110817203
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
6-(4-benzoylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 55488624
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
2-oxo-N-(3-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 31009334
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(difluoromethylsulfonyl)benzoate
CID 18270386

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 55535426) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)c2)CC1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is GPUQAZIDXHVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-23-9-11-24(12-10-23)30(27,28)18-4-2-3-16(14-18)21(26)29-17-6-7-19-15(13-17)5-8-20(25)22-19/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,22,25).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 429.50 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 55535426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).