2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate

C26H32N4O5S — CID 170082605

About 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate

2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 170082605) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate
• PubChem CID: 170082605
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate
• SMILES: C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)cc1
• InChI: InChI=1S/C26H32N4O5S/c1-5-7-20-8-6-9-23(24(20)27-4)36(33,34)28-22-12-10-21(11-13-22)25(31)29-14-16-30(17-15-29)26(32)35-18-19(2)3/h5-13,19,28H,4,14-18H2,1-3H3/b7-5-
• InChIKey: LGGLWGGPRYVFSA-ALCCZGGFSA-N
• XLogP: 4.40
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate (CID 170082605) is 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate?

The canonical SMILES for 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate is C=Nc1c(/C=C\C)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(C(=O)OCC(C)C)CC2)cc1.

What is the InChIKey of 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate?

The InChIKey is LGGLWGGPRYVFSA-ALCCZGGFSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-5-7-20-8-6-9-23(24(20)27-4)36(33,34)28-22-12-10-21(11-13-22)25(31)29-14-16-30(17-15-29)26(32)35-18-19(2)3/h5-13,19,28H,4,14-18H2,1-3H3/b7-5-.

What are the key properties of 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate?

2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[4-[[2-(methylideneamino)-3-[(Z)-prop-1-enyl]phenyl]sulfonylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170082605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).