N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C30H27N5O5S2 — CID 22188985

About N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188985) has the molecular formula C30H27N5O5S2 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• PubChem CID: 22188985
• Molecular Formula: C30H27N5O5S2
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C30H27N5O5S2/c1-20(28(36)33-24-11-15-26(16-12-24)42(31,39)40)41-25-13-9-23(10-14-25)34-30(38)27(18-21-6-5-17-32-19-21)35-29(37)22-7-3-2-4-8-22/h2-20H,1H3,(H,33,36)(H,34,38)(H,35,37)(H2,31,39,40)/b27-18-
• InChIKey: APLYOUGMKQNQHZ-IMRQLAEWSA-N
• XLogP: 4.26
• TPSA: 160.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 22188985) is N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccnc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is APLYOUGMKQNQHZ-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H27N5O5S2/c1-20(28(36)33-24-11-15-26(16-12-24)42(31,39)40)41-25-13-9-23(10-14-25)34-30(38)27(18-21-6-5-17-32-19-21)35-29(37)22-7-3-2-4-8-22/h2-20H,1H3,(H,33,36)(H,34,38)(H,35,37)(H2,31,39,40)/b27-18-.

What are the key properties of N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 601.71 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).