2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

C30H20Cl2N2O4S — CID 21170731

About 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (PubChem CID 21170731) has the molecular formula C30H20Cl2N2O4S and a molecular weight of 575.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 21170731
• Molecular Formula: C30H20Cl2N2O4S
• Molecular Weight: 575.47 g/mol
• Exact Mass: 574.05
• IUPAC Name: 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C30H20Cl2N2O4S/c1-16(39-19-12-10-18(11-13-19)33-30(38)22-14-9-17(31)15-24(22)32)29(37)34-25-8-4-7-23-26(25)28(36)21-6-3-2-5-20(21)27(23)35/h2-16H,1H3,(H,33,38)(H,34,37)
• InChIKey: UJWAZVOLFMTMOR-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.47
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide (CID 21170731) is 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is CC(Sc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is UJWAZVOLFMTMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4S/c1-16(39-19-12-10-18(11-13-19)33-30(38)22-14-9-17(31)15-24(22)32)29(37)34-25-8-4-7-23-26(25)28(36)21-6-3-2-5-20(21)27(23)35/h2-16H,1H3,(H,33,38)(H,34,37).

What are the key properties of 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide?

2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 575.47 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).