3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide

C19H20ClN3O2S — CID 75395134

IUPAC3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-13(14-7-5-8-17(11-14)26(24,25)21-2)22-12-16-10-15-6-3-4-9-18(15)23-19(16)20/h3-11,13,21-22H,12H2,1-2H3
InChIKeyQNNRUORHBYEKNN-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.65
Rot. Bonds6

About 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide

3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 75395134) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID75395134
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C(C)NCc2cc3ccccc3nc2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-13(14-7-5-8-17(11-14)26(24,25)21-2)22-12-16-10-15-6-3-4-9-18(15)23-19(16)20/h3-11,13,21-22H,12H2,1-2H3
InChIKeyQNNRUORHBYEKNN-UHFFFAOYSA-N
XLogP3.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[(1R)-1-[(2-methylphenyl)methylamino]ethyl]benzenesulfonamide
CID 95178243
3-[1-[(2-methoxyphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 56824144
3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 95178250
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
3-[1-(3-chlorophenyl)ethylamino]-N-methylbenzenesulfonamide
CID 43688525
N-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 166196595
N-propan-2-yl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506700
2-chloro-3-(1-phenylethoxymethyl)quinoline
CID 60921717
(1S)-1-(3-fluorophenyl)-N-(quinolin-2-ylmethyl)ethanamine
CID 81353377
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
N-methyl-3-[[[(1S)-1-phenylpropyl]amino]methyl]benzenesulfonamide
CID 95624419

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide (CID 75395134) is 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C(C)NCc2cc3ccccc3nc2Cl)c1.
What is the InChIKey of 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is QNNRUORHBYEKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-13(14-7-5-8-17(11-14)26(24,25)21-2)22-12-16-10-15-6-3-4-9-18(15)23-19(16)20/h3-11,13,21-22H,12H2,1-2H3.
What are the key properties of 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide?
3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 389.91 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloroquinolin-3-yl)methylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 75395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).