N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

C27H16ClNO3S — CID 20781483

IUPACN-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2ccccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C27H16ClNO3S/c28-19-12-6-7-13-21(19)33-22-15-14-20(29-27(32)16-8-2-1-3-9-16)23-24(22)26(31)18-11-5-4-10-17(18)25(23)30/h1-15H,(H,29,32)
InChIKeyQAMJQISMKRIVHS-UHFFFAOYSA-N
MW469.95 g/mol
LogP6.52
Rot. Bonds4

About N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 20781483) has the molecular formula C27H16ClNO3S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID20781483
Molecular FormulaC27H16ClNO3S
Molecular Weight469.95 g/mol
Exact Mass469.05
IUPAC NameN-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2ccccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C27H16ClNO3S/c28-19-12-6-7-13-21(19)33-22-15-14-20(29-27(32)16-8-2-1-3-9-16)23-24(22)26(31)18-11-5-4-10-17(18)25(23)30/h1-15H,(H,29,32)
InChIKeyQAMJQISMKRIVHS-UHFFFAOYSA-N
XLogP6.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide (CID 20781483) is N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is O=C(Nc1ccc(Sc2ccccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is QAMJQISMKRIVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClNO3S/c28-19-12-6-7-13-21(19)33-22-15-14-20(29-27(32)16-8-2-1-3-9-16)23-24(22)26(31)18-11-5-4-10-17(18)25(23)30/h1-15H,(H,29,32).
What are the key properties of N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 469.95 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 20781483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).