N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H33N5O5S — CID 19308642

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308642) has the molecular formula C34H33N5O5S and a molecular weight of 623.74 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308642
• Molecular Formula: C34H33N5O5S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.22
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C34H33N5O5S/c1-4-31(34(42)35-25-15-19-28(20-16-25)39(43)44)45-29-12-8-11-26(22-29)36-33(41)30(37-32(40)24-9-6-5-7-10-24)21-23-13-17-27(18-14-23)38(2)3/h5-22,31H,4H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/b30-21+
• InChIKey: DGFWHWVKYDAHOC-MWAVMZGNSA-N
• XLogP: 6.58
• TPSA: 133.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19308642) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DGFWHWVKYDAHOC-MWAVMZGNSA-N. The full InChI is InChI=1S/C34H33N5O5S/c1-4-31(34(42)35-25-15-19-28(20-16-25)39(43)44)45-29-12-8-11-26(22-29)36-33(41)30(37-32(40)24-9-6-5-7-10-24)21-23-13-17-27(18-14-23)38(2)3/h5-22,31H,4H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/b30-21+.

What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 623.74 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).