N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide

C24H34N4O6S2 — CID 54630705

About N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide

N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide (PubChem CID 54630705) has the molecular formula C24H34N4O6S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide
• PubChem CID: 54630705
• Molecular Formula: C24H34N4O6S2
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide
• SMILES: C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1
• InChI: InChI=1S/C24H34N4O6S2/c1-17-12-28(18(2)15-29)35(30,31)23-10-9-20(19-7-5-6-8-19)11-21(23)34-22(17)13-27(4)36(32,33)24-14-26(3)16-25-24/h7,9-11,14,16-18,22,29H,5-6,8,12-13,15H2,1-4H3/t17-,18-,22-/m1/s1
• InChIKey: KARFHHZLAUZMIS-JBYIUTFZSA-N
• XLogP: 2.08
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide?

The IUPAC name of N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide (CID 54630705) is N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide.

What is the SMILES notation for N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide?

The canonical SMILES for N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide is C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCC3)cc2O[C@@H]1CN(C)S(=O)(=O)c1cn(C)cn1.

What is the InChIKey of N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide?

The InChIKey is KARFHHZLAUZMIS-JBYIUTFZSA-N. The full InChI is InChI=1S/C24H34N4O6S2/c1-17-12-28(18(2)15-29)35(30,31)23-10-9-20(19-7-5-6-8-19)11-21(23)34-22(17)13-27(4)36(32,33)24-14-26(3)16-25-24/h7,9-11,14,16-18,22,29H,5-6,8,12-13,15H2,1-4H3/t17-,18-,22-/m1/s1.

What are the key properties of N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide?

N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide has a molecular weight of 538.69 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,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]-N,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 54630705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).