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

C27H29ClN4O3S2 — CID 144621117

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

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol (PubChem CID 144621117) has the molecular formula C27H29ClN4O3S2 and a molecular weight of 557.14 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol.

Molecular Properties

• Compound Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol
• PubChem CID: 144621117
• Molecular Formula: C27H29ClN4O3S2
• Molecular Weight: 557.14 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol
• SMILES: C=C.CO.Cc1ccc(NS(=O)c2ccc(N3CCOCS3)cc2Cl)cc1-c1ccc2cnccc2n1
• InChI: InChI=1S/C24H21ClN4O2S2.C2H4.CH4O/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)29-10-11-31-15-32-29;2*1-2/h2-9,12-14,28H,10-11,15H2,1H3;1-2H2;2H,1H3
• InChIKey: DQZYJUQZMFCNHV-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.14
LogP ≤ 5	6.25
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-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol?

The IUPAC name of 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol (CID 144621117) is 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol.

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

The canonical SMILES for 2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol is C=C.CO.Cc1ccc(NS(=O)c2ccc(N3CCOCS3)cc2Cl)cc1-c1ccc2cnccc2n1.

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

The InChIKey is DQZYJUQZMFCNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S2.C2H4.CH4O/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)29-10-11-31-15-32-29;2*1-2/h2-9,12-14,28H,10-11,15H2,1H3;1-2H2;2H,1H3.

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

2-chloro-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol has a molecular weight of 557.14 g/mol, XLogP of 6.25, 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-(1,3,4-oxathiazinan-4-yl)benzenesulfinamide;ethene;methanol is sourced from PubChem (CID 144621117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).