N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride

C23H27ClN6O4S2 — CID 44527432

About N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride

N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride (PubChem CID 44527432) has the molecular formula C23H27ClN6O4S2 and a molecular weight of 551.09 g/mol. Its IUPAC name is N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride
• PubChem CID: 44527432
• Molecular Formula: C23H27ClN6O4S2
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride
• SMILES: COc1ccc2nccc(N3CCC(NCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1.Cl
• InChI: InChI=1S/C23H26N6O4S2.ClH/c1-33-22-5-3-17-23(28-22)19(6-8-25-17)29-11-7-15(13-29)24-9-10-26-35(31,32)16-2-4-20-18(12-16)27-21(30)14-34-20;/h2-6,8,12,15,24,26H,7,9-11,13-14H2,1H3,(H,27,30);1H
• InChIKey: ARTPYAXXMFFMES-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?

The IUPAC name of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride (CID 44527432) is N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride.

What is the SMILES notation for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?

The canonical SMILES for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride is COc1ccc2nccc(N3CCC(NCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1.Cl.

What is the InChIKey of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?

The InChIKey is ARTPYAXXMFFMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S2.ClH/c1-33-22-5-3-17-23(28-22)19(6-8-25-17)29-11-7-15(13-29)24-9-10-26-35(31,32)16-2-4-20-18(12-16)27-21(30)14-34-20;/h2-6,8,12,15,24,26H,7,9-11,13-14H2,1H3,(H,27,30);1H.

What are the key properties of N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride?

N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride has a molecular weight of 551.09 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]amino]ethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide;hydrochloride is sourced from PubChem (CID 44527432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).