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

C30H36N2O7S2 — CID 54620830

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

N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 54620830) has the molecular formula C30H36N2O7S2 and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
• PubChem CID: 54620830
• Molecular Formula: C30H36N2O7S2
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.20
• IUPAC Name: N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide
• SMILES: COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C30H36N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(15-14-24-10-6-5-7-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-13-9-8-12-26(29)38-4/h5-18,22-23,28,33H,19-21H2,1-4H3/b15-14+/t22-,23+,28-/m1/s1
• InChIKey: GOCGMTNLDLJOTG-CIPLSMMKSA-N
• XLogP: 3.95
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide (CID 54620830) is N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide.

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

The canonical SMILES for N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide is COc1ccccc1S(=O)(=O)N(C)C[C@H]1Oc2cc(/C=C/c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C.

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

The InChIKey is GOCGMTNLDLJOTG-CIPLSMMKSA-N. The full InChI is InChI=1S/C30H36N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-16-25(15-14-24-10-6-5-7-11-24)18-27(30)39-28(22)20-31(3)40(34,35)29-13-9-8-12-26(29)38-4/h5-18,22-23,28,33H,19-21H2,1-4H3/b15-14+/t22-,23+,28-/m1/s1.

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

N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 600.76 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5S)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-2-phenylethenyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54620830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).