N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C34H33ClN4O3S — CID 19308486

About N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308486) has the molecular formula C34H33ClN4O3S and a molecular weight of 613.18 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19308486
• Molecular Formula: C34H33ClN4O3S
• Molecular Weight: 613.18 g/mol
• Exact Mass: 612.20
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc1Cl
• InChI: InChI=1S/C34H33ClN4O3S/c1-22-13-16-27(21-30(22)35)36-32(40)23(2)43-29-12-8-11-26(20-29)37-34(42)31(38-33(41)25-9-6-5-7-10-25)19-24-14-17-28(18-15-24)39(3)4/h5-21,23H,1-4H3,(H,36,40)(H,37,42)(H,38,41)/b31-19+
• InChIKey: BQPWGYLWRLHYPE-ZCTHSVRISA-N
• XLogP: 7.24
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.18
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 19308486) is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(N(C)C)cc3)NC(=O)c3ccccc3)c2)cc1Cl.

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

The InChIKey is BQPWGYLWRLHYPE-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H33ClN4O3S/c1-22-13-16-27(21-30(22)35)36-32(40)23(2)43-29-12-8-11-26(20-29)37-34(42)31(38-33(41)25-9-6-5-7-10-25)19-24-14-17-28(18-15-24)39(3)4/h5-21,23H,1-4H3,(H,36,40)(H,37,42)(H,38,41)/b31-19+.

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

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 613.18 g/mol, XLogP of 7.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).