quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate

C22H22N2O4S — CID 1043357

IUPACquinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H22N2O4S/c25-22(28-20-12-6-8-17-10-7-13-23-21(17)20)18-9-5-11-19(16-18)29(26,27)24-14-3-1-2-4-15-24/h5-13,16H,1-4,14-15H2
InChIKeyDJIGPRSZPSXIPZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.02
Rot. Bonds4

About quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate

quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 1043357) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Namequinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID1043357
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namequinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H22N2O4S/c25-22(28-20-12-6-8-17-10-7-13-23-21(17)20)18-9-5-11-19(16-18)29(26,27)24-14-3-1-2-4-15-24/h5-13,16H,1-4,14-15H2
InChIKeyDJIGPRSZPSXIPZ-UHFFFAOYSA-N
XLogP4.02
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate (CID 1043357) is quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate is O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is DJIGPRSZPSXIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-22(28-20-12-6-8-17-10-7-13-23-21(17)20)18-9-5-11-19(16-18)29(26,27)24-14-3-1-2-4-15-24/h5-13,16H,1-4,14-15H2.
What are the key properties of quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate?
quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 410.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 1043357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).