N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide

C21H23Cl2N3O2S — CID 154591443

IUPACN-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc2cc(Cl)c(OCc3ccccn3)cc2nc1Cl
InChIInChI=1S/C21H23Cl2N3O2S/c1-13(26-29(27)21(2,3)4)16-9-14-10-17(22)19(11-18(14)25-20(16)23)28-12-15-7-5-6-8-24-15/h5-11,13,26H,12H2,1-4H3
InChIKeyARIJVXNQTWXDNM-UHFFFAOYSA-N
MW452.41 g/mol
LogP5.63
Rot. Bonds6

About N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 154591443) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID154591443
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC NameN-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc2cc(Cl)c(OCc3ccccn3)cc2nc1Cl
InChIInChI=1S/C21H23Cl2N3O2S/c1-13(26-29(27)21(2,3)4)16-9-14-10-17(22)19(11-18(14)25-20(16)23)28-12-15-7-5-6-8-24-15/h5-11,13,26H,12H2,1-4H3
InChIKeyARIJVXNQTWXDNM-UHFFFAOYSA-N
XLogP5.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(R)-N-[(1S)-1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 118953870
(R)-N-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]-2-methylpropane-2-sulfinamide
CID 87146010
N-[(1S)-1-[6-chloro-2-oxo-7-(pyridin-2-ylmethoxy)-1H-quinolin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 118965796
5-chloro-2-propan-2-yl-6-(pyridin-2-ylmethoxy)-1H-indole
CID 171731967
2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propane-2-sulfinamide
CID 102512777
3-[(1S)-1-aminoethyl]-6-chloro-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 175818903
6-chloro-3-[1-[3-(3-methylimidazol-4-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 135378370
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
6-chloro-3-[(1S)-1-[[4-(5-methyltetrazol-1-yl)pyrimidin-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118953713
6-chloro-3-[(1S)-1-[3-(4-methylthiophen-3-yl)anilino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 118955631
6-chloro-3-[(1S)-1-[[5-(5-methyltetrazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-(pyridin-2-ylmethoxy)-1H-quinolin-2-one
CID 122637371
2,5-dichloro-4-(pyridin-2-ylmethoxy)benzaldehyde
CID 140945172

Frequently Asked Questions

What is the IUPAC name of N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 154591443) is N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1cc2cc(Cl)c(OCc3ccccn3)cc2nc1Cl.
What is the InChIKey of N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ARIJVXNQTWXDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c1-13(26-29(27)21(2,3)4)16-9-14-10-17(22)19(11-18(14)25-20(16)23)28-12-15-7-5-6-8-24-15/h5-11,13,26H,12H2,1-4H3.
What are the key properties of N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 452.41 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,6-dichloro-7-(pyridin-2-ylmethoxy)quinolin-3-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 154591443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).