N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

C27H36N2O7S2 — CID 54624477

About N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 54624477) has the molecular formula C27H36N2O7S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 54624477
• Molecular Formula: C27H36N2O7S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.20
• IUPAC Name: N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C27H36N2O7S2/c1-19-16-29(20(2)18-30)38(33,34)27-14-9-22(21-7-5-6-8-21)15-25(27)36-26(19)17-28(3)37(31,32)24-12-10-23(35-4)11-13-24/h7,9-15,19-20,26,30H,5-6,8,16-18H2,1-4H3/t19-,20+,26+/m0/s1
• InChIKey: UZJLXWXORSFUFR-OUDXUNEISA-N
• XLogP: 3.35
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The IUPAC name of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 54624477) is N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The canonical SMILES for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C4=CCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

The InChIKey is UZJLXWXORSFUFR-OUDXUNEISA-N. The full InChI is InChI=1S/C27H36N2O7S2/c1-19-16-29(20(2)18-30)38(33,34)27-14-9-22(21-7-5-6-8-21)15-25(27)36-26(19)17-28(3)37(31,32)24-12-10-23(35-4)11-13-24/h7,9-15,19-20,26,30H,5-6,8,16-18H2,1-4H3/t19-,20+,26+/m0/s1.

What are the key properties of N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide?

N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 564.73 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54624477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).