(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate

C18H15ClN2O4S — CID 16558833

IUPAC(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C18H15ClN2O4S/c1-26(23,24)21-15-7-4-6-13(10-15)18(22)25-11-14-9-12-5-2-3-8-16(12)20-17(14)19/h2-10,21H,11H2,1H3
InChIKeyJMPMHJQKGXOLRW-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.62
Rot. Bonds5

About (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate

(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate (PubChem CID 16558833) has the molecular formula C18H15ClN2O4S and a molecular weight of 390.85 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate
PubChem CID16558833
Molecular FormulaC18H15ClN2O4S
Molecular Weight390.85 g/mol
Exact Mass390.04
IUPAC Name(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C18H15ClN2O4S/c1-26(23,24)21-15-7-4-6-13(10-15)18(22)25-11-14-9-12-5-2-3-8-16(12)20-17(14)19/h2-10,21H,11H2,1H3
InChIKeyJMPMHJQKGXOLRW-UHFFFAOYSA-N
XLogP3.62
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-chloroquinolin-3-yl)methyl 4-(diethylsulfamoyl)benzoate
CID 46810230
(2-chloroquinolin-3-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 9457780
(2-chloroquinolin-3-yl)methyl methanesulfonate
CID 22388059
(2-chloroquinolin-3-yl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 40762897
(2-chloroquinolin-3-yl)methyl 5-methylpyrazine-2-carboxylate
CID 7594610
(4-cyanophenyl)methyl 3-(methanesulfonamido)benzoate
CID 2448191
(2-phenyl-1,3-thiazol-5-yl)methyl 3-(methanesulfonamido)benzoate
CID 2547440
(2-chloroquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7594601
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methanesulfonamido)benzoate
CID 16543088
(2-chloroquinolin-3-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16606995
(2-chloroquinolin-3-yl)methyl (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 9459242
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(methanesulfonamido)benzoate
CID 46567435

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate (CID 16558833) is (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCc2cc3ccccc3nc2Cl)c1.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate?
The InChIKey is JMPMHJQKGXOLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S/c1-26(23,24)21-15-7-4-6-13(10-15)18(22)25-11-14-9-12-5-2-3-8-16(12)20-17(14)19/h2-10,21H,11H2,1H3.
What are the key properties of (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate?
(2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate has a molecular weight of 390.85 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16558833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).