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

C25H28N4O7S — CID 97353832

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

(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 97353832) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 97353832
• Molecular Formula: C25H28N4O7S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.17
• IUPAC Name: (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• SMILES: C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
• InChI: InChI=1S/C25H28N4O7S/c1-25(18-8-9-20-21(16-18)36-15-5-14-35-20)23(31)29(24(32)26-25)17-22(30)27-10-12-28(13-11-27)37(33,34)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,26,32)/t25-/m0/s1
• InChIKey: JUWCDBFGUJUJHP-VWLOTQADSA-N
• XLogP: 1.15
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione (CID 97353832) is (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione.

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

The canonical SMILES for (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.

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

The InChIKey is JUWCDBFGUJUJHP-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-25(18-8-9-20-21(16-18)36-15-5-14-35-20)23(31)29(24(32)26-25)17-22(30)27-10-12-28(13-11-27)37(33,34)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,26,32)/t25-/m0/s1.

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

(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 528.59 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 97353832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).