N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

C26H32N4O9S2 — CID 135374290

About N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (PubChem CID 135374290) has the molecular formula C26H32N4O9S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
• PubChem CID: 135374290
• Molecular Formula: C26H32N4O9S2
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
• SMILES: CN(C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O)C(CN1CC[C@H](O)C1)c1cccc(OCC(=O)NS(C)(=O)=O)c1
• InChI: InChI=1S/C26H32N4O9S2/c1-29(26(34)11-17-6-7-23-21(10-17)27-25(33)16-41(23,37)38)22(14-30-9-8-19(31)13-30)18-4-3-5-20(12-18)39-15-24(32)28-40(2,35)36/h3-7,10,12,19,22,31H,8-9,11,13-16H2,1-2H3,(H,27,33)(H,28,32)/t19-,22?/m0/s1
• InChIKey: BCLJCENANPIOCY-YDNXMHBPSA-N
• XLogP: -0.32
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?

The IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (CID 135374290) is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.

What is the SMILES notation for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?

The canonical SMILES for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is CN(C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O)C(CN1CC[C@H](O)C1)c1cccc(OCC(=O)NS(C)(=O)=O)c1.

What is the InChIKey of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?

The InChIKey is BCLJCENANPIOCY-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H32N4O9S2/c1-29(26(34)11-17-6-7-23-21(10-17)27-25(33)16-41(23,37)38)22(14-30-9-8-19(31)13-30)18-4-3-5-20(12-18)39-15-24(32)28-40(2,35)36/h3-7,10,12,19,22,31H,8-9,11,13-16H2,1-2H3,(H,27,33)(H,28,32)/t19-,22?/m0/s1.

What are the key properties of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?

N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide has a molecular weight of 608.70 g/mol, XLogP of -0.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]ethyl]-N-methyl-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is sourced from PubChem (CID 135374290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).