N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

C27H15Cl2NO3S — CID 20781482

IUPACN-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C27H15Cl2NO3S/c28-16-10-11-19(29)22(14-16)34-21-13-12-20(30-27(33)15-6-2-1-3-7-15)23-24(21)26(32)18-9-5-4-8-17(18)25(23)31/h1-14H,(H,30,33)
InChIKeySNCYWKPLVVCRIA-UHFFFAOYSA-N
MW504.39 g/mol
LogP7.17
Rot. Bonds4

About N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 20781482) has the molecular formula C27H15Cl2NO3S and a molecular weight of 504.39 g/mol. Its IUPAC name is N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID20781482
Molecular FormulaC27H15Cl2NO3S
Molecular Weight504.39 g/mol
Exact Mass503.01
IUPAC NameN-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C27H15Cl2NO3S/c28-16-10-11-19(29)22(14-16)34-21-13-12-20(30-27(33)15-6-2-1-3-7-15)23-24(21)26(32)18-9-5-4-8-17(18)25(23)31/h1-14H,(H,30,33)
InChIKeySNCYWKPLVVCRIA-UHFFFAOYSA-N
XLogP7.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.39
LogP ≤ 57.17
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-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide (CID 20781482) is N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is O=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is SNCYWKPLVVCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl2NO3S/c28-16-10-11-19(29)22(14-16)34-21-13-12-20(30-27(33)15-6-2-1-3-7-15)23-24(21)26(32)18-9-5-4-8-17(18)25(23)31/h1-14H,(H,30,33).
What are the key properties of N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 504.39 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 20781482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).