N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

C29H23N3O6S — CID 21169045

About N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21169045) has the molecular formula C29H23N3O6S and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 21169045
• Molecular Formula: C29H23N3O6S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.13
• IUPAC Name: N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H23N3O6S/c33-28(20-6-11-23(12-7-20)32(35)36)30-21-8-13-24(14-9-21)39-27(19-4-2-1-3-5-19)29(34)31-22-10-15-25-26(18-22)38-17-16-37-25/h1-15,18,27H,16-17H2,(H,30,33)(H,31,34)
• InChIKey: HGSIHYAGHLYQCT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21169045) is N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

The InChIKey is HGSIHYAGHLYQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6S/c33-28(20-6-11-23(12-7-20)32(35)36)30-21-8-13-24(14-9-21)39-27(19-4-2-1-3-5-19)29(34)31-22-10-15-25-26(18-22)38-17-16-37-25/h1-15,18,27H,16-17H2,(H,30,33)(H,31,34).

What are the key properties of N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 541.59 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21169045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).