2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene

C28H31ClN4O3S2 — CID 144621700

About 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene (PubChem CID 144621700) has the molecular formula C28H31ClN4O3S2 and a molecular weight of 571.17 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene
• PubChem CID: 144621700
• Molecular Formula: C28H31ClN4O3S2
• Molecular Weight: 571.17 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene
• SMILES: C=C.CCO.Cc1ccc(NS(=O)c2ccc(N3COCCS3)cc2Cl)cc1-c1ccc2cnccc2n1
• InChI: InChI=1S/C24H21ClN4O2S2.C2H6O.C2H4/c1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-33(30)24-7-5-19(13-21(24)25)29-15-31-10-11-32-29;1-2-3;1-2/h2-9,12-14,28H,10-11,15H2,1H3;3H,2H2,1H3;1-2H2
• InChIKey: DSCHMAOZSDFQNL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.17
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene?

The IUPAC name of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene (CID 144621700) is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene.

What is the SMILES notation for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene?

The canonical SMILES for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene is C=C.CCO.Cc1ccc(NS(=O)c2ccc(N3COCCS3)cc2Cl)cc1-c1ccc2cnccc2n1.

What is the InChIKey of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene?

The InChIKey is DSCHMAOZSDFQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S2.C2H6O.C2H4/c1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-33(30)24-7-5-19(13-21(24)25)29-15-31-10-11-32-29;1-2-3;1-2/h2-9,12-14,28H,10-11,15H2,1H3;3H,2H2,1H3;1-2H2.

What are the key properties of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene?

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene has a molecular weight of 571.17 g/mol, XLogP of 6.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,4,3-oxathiazinan-3-yl)benzenesulfinamide;ethanol;ethene is sourced from PubChem (CID 144621700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).