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

C30H40N2O7S2 — CID 54628489

About N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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 54628489) has the molecular formula C30H40N2O7S2 and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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: 54628489
• Molecular Formula: C30H40N2O7S2
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.23
• IUPAC Name: N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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(C#CC4CCCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-12-25(11-10-24-8-6-5-7-9-24)18-28(30)39-29(22)20-31(3)40(34,35)27-15-13-26(38-4)14-16-27/h12-18,22-24,29,33H,5-9,19-21H2,1-4H3/t22-,23-,29+/m0/s1
• InChIKey: GJYQGCNSYJSQHS-SBZVUBOMSA-N
• XLogP: 3.72
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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 54628489) is N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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(C#CC4CCCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

What is the InChIKey of N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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 GJYQGCNSYJSQHS-SBZVUBOMSA-N. The full InChI is InChI=1S/C30H40N2O7S2/c1-22-19-32(23(2)21-33)41(36,37)30-17-12-25(11-10-24-8-6-5-7-9-24)18-28(30)39-29(22)20-31(3)40(34,35)27-15-13-26(38-4)14-16-27/h12-18,22-24,29,33H,5-9,19-21H2,1-4H3/t22-,23-,29+/m0/s1.

What are the key properties of N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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-(2-cyclohexylethynyl)-2-[(2S)-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 604.79 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4S,5S)-8-(2-cyclohexylethynyl)-2-[(2S)-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 54628489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).