1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate

C19H19ClN2O5S2 — CID 86748084

IUPAC1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CNS(=O)(=O)c2ccc(Cl)c3ncccc23)cc1
InChIInChI=1S/C19H19ClN2O5S2/c1-13-5-7-15(8-6-13)29(25,26)27-14(2)12-22-28(23,24)18-10-9-17(20)19-16(18)4-3-11-21-19/h3-11,14,22H,12H2,1-2H3
InChIKeyDYFDGZCPUGKCRD-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.27
Rot. Bonds7

About 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate

1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate (PubChem CID 86748084) has the molecular formula C19H19ClN2O5S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate
PubChem CID86748084
Molecular FormulaC19H19ClN2O5S2
Molecular Weight454.96 g/mol
Exact Mass454.04
IUPAC Name1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C)CNS(=O)(=O)c2ccc(Cl)c3ncccc23)cc1
InChIInChI=1S/C19H19ClN2O5S2/c1-13-5-7-15(8-6-13)29(25,26)27-14(2)12-22-28(23,24)18-10-9-17(20)19-16(18)4-3-11-21-19/h3-11,14,22H,12H2,1-2H3
InChIKeyDYFDGZCPUGKCRD-UHFFFAOYSA-N
XLogP3.27
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate (CID 86748084) is 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C)CNS(=O)(=O)c2ccc(Cl)c3ncccc23)cc1.
What is the InChIKey of 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is DYFDGZCPUGKCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S2/c1-13-5-7-15(8-6-13)29(25,26)27-14(2)12-22-28(23,24)18-10-9-17(20)19-16(18)4-3-11-21-19/h3-11,14,22H,12H2,1-2H3.
What are the key properties of 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate?
1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 454.96 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-chloroquinolin-5-yl)sulfonylamino]propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 86748084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).