N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C24H26FN5O5S2 — CID 59026174

About N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 59026174) has the molecular formula C24H26FN5O5S2 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
• PubChem CID: 59026174
• Molecular Formula: C24H26FN5O5S2
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.14
• IUPAC Name: N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
• SMILES: COc1ccc2ncc(F)c(CCN3C[C@H](CNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)[C@H](O)C3)c2n1
• InChI: InChI=1S/C24H26FN5O5S2/c1-35-23-5-3-18-24(29-23)16(17(25)10-26-18)6-7-30-11-14(20(31)12-30)9-27-37(33,34)15-2-4-21-19(8-15)28-22(32)13-36-21/h2-5,8,10,14,20,27,31H,6-7,9,11-13H2,1H3,(H,28,32)/t14-,20+/m0/s1
• InChIKey: WDKINYGINRJACV-VBKZILBWSA-N
• XLogP: 1.64
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?

The IUPAC name of N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 59026174) is N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

What is the SMILES notation for N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?

The canonical SMILES for N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is COc1ccc2ncc(F)c(CCN3C[C@H](CNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)[C@H](O)C3)c2n1.

What is the InChIKey of N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?

The InChIKey is WDKINYGINRJACV-VBKZILBWSA-N. The full InChI is InChI=1S/C24H26FN5O5S2/c1-35-23-5-3-18-24(29-23)16(17(25)10-26-18)6-7-30-11-14(20(31)12-30)9-27-37(33,34)15-2-4-21-19(8-15)28-22(32)13-36-21/h2-5,8,10,14,20,27,31H,6-7,9,11-13H2,1H3,(H,28,32)/t14-,20+/m0/s1.

What are the key properties of N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?

N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 547.63 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 59026174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).