N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C32H30N4O10S4 — CID 89373431

About N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 89373431) has the molecular formula C32H30N4O10S4 and a molecular weight of 758.88 g/mol. Its IUPAC name is N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• PubChem CID: 89373431
• Molecular Formula: C32H30N4O10S4
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.08
• IUPAC Name: N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
• SMILES: O=C(CSSCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)nc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)nc1
• InChI: InChI=1S/C32H30N4O10S4/c37-25(21-3-9-31(33-17-21)35-49(39,40)23-5-7-27-29(15-23)45-13-1-11-43-27)19-47-48-20-26(38)22-4-10-32(34-18-22)36-50(41,42)24-6-8-28-30(16-24)46-14-2-12-44-28/h3-10,15-18H,1-2,11-14,19-20H2,(H,33,35)(H,34,36)
• InChIKey: JDLGCMZKBDBJJA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 189.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The IUPAC name of N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 89373431) is N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

What is the SMILES notation for N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The canonical SMILES for N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(CSSCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)nc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)nc1.

What is the InChIKey of N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

The InChIKey is JDLGCMZKBDBJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O10S4/c37-25(21-3-9-31(33-17-21)35-49(39,40)23-5-7-27-29(15-23)45-13-1-11-43-27)19-47-48-20-26(38)22-4-10-32(34-18-22)36-50(41,42)24-6-8-28-30(16-24)46-14-2-12-44-28/h3-10,15-18H,1-2,11-14,19-20H2,(H,33,35)(H,34,36).

What are the key properties of N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?

N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 758.88 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[2-[6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-pyridinyl]-2-oxoethyl]disulfanyl]acetyl]-2-pyridinyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 89373431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).