(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C27H32N4O9S — CID 97353786

About (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 97353786) has the molecular formula C27H32N4O9S and a molecular weight of 588.64 g/mol. Its IUPAC name is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 97353786
• Molecular Formula: C27H32N4O9S
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.19
• IUPAC Name: (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
• SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)cc1OC
• InChI: InChI=1S/C27H32N4O9S/c1-27(18-5-7-21-23(15-18)40-14-4-13-39-21)25(33)31(26(34)28-27)17-24(32)29-9-11-30(12-10-29)41(35,36)19-6-8-20(37-2)22(16-19)38-3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,28,34)/t27-/m0/s1
• InChIKey: VULIDQPDEMKZEL-MHZLTWQESA-N
• XLogP: 1.17
• TPSA: 144.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 97353786) is (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCCO5)C3=O)CC2)cc1OC.

What is the InChIKey of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is VULIDQPDEMKZEL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O9S/c1-27(18-5-7-21-23(15-18)40-14-4-13-39-21)25(33)31(26(34)28-27)17-24(32)29-9-11-30(12-10-29)41(35,36)19-6-8-20(37-2)22(16-19)38-3/h5-8,15-16H,4,9-14,17H2,1-3H3,(H,28,34)/t27-/m0/s1.

What are the key properties of (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?

(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 588.64 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 97353786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).