N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide

C28H18BrNO3S — CID 23400792

IUPACN-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Sc3ccccc3)c3c2C(=O)c2cc(Br)ccc2C3=O)cc1
InChIInChI=1S/C28H18BrNO3S/c1-16-7-9-17(10-8-16)28(33)30-22-13-14-23(34-19-5-3-2-4-6-19)25-24(22)27(32)21-15-18(29)11-12-20(21)26(25)31/h2-15H,1H3,(H,30,33)
InChIKeyYROAWKVDZONIJB-UHFFFAOYSA-N
MW528.43 g/mol
LogP6.94
Rot. Bonds4

About N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide

N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide (PubChem CID 23400792) has the molecular formula C28H18BrNO3S and a molecular weight of 528.43 g/mol. Its IUPAC name is N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
PubChem CID23400792
Molecular FormulaC28H18BrNO3S
Molecular Weight528.43 g/mol
Exact Mass527.02
IUPAC NameN-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(Sc3ccccc3)c3c2C(=O)c2cc(Br)ccc2C3=O)cc1
InChIInChI=1S/C28H18BrNO3S/c1-16-7-9-17(10-8-16)28(33)30-22-13-14-23(34-19-5-3-2-4-6-19)25-24(22)27(32)21-15-18(29)11-12-20(21)26(25)31/h2-15H,1H3,(H,30,33)
InChIKeyYROAWKVDZONIJB-UHFFFAOYSA-N
XLogP6.94
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.43
LogP ≤ 56.94
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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Related Compounds

N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
CID 161004204
(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
CID 142149922
N-(2,4-dibromophenyl)-4-methylbenzamide
CID 2707201
N-(5-bromo-2-methylphenyl)-4-methylbenzamide
CID 43806352
N-(2-benzoyl-4-bromophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121043946
1-methyl-4-(4-methylphenyl)sulfanylanthracene-9,10-dione
CID 54202372
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
N-[5-bromo-2-(methylamino)phenyl]benzamide
CID 175288167
N-(4-bromo-2-iodophenyl)benzamide
CID 3321693
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
N-(3-methylphenyl)-9-oxofluorene-2-carboxamide
CID 42064187

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide?
The IUPAC name of N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide (CID 23400792) is N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide.
What is the SMILES notation for N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide?
The canonical SMILES for N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(Sc3ccccc3)c3c2C(=O)c2cc(Br)ccc2C3=O)cc1.
What is the InChIKey of N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide?
The InChIKey is YROAWKVDZONIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BrNO3S/c1-16-7-9-17(10-8-16)28(33)30-22-13-14-23(34-19-5-3-2-4-6-19)25-24(22)27(32)21-15-18(29)11-12-20(21)26(25)31/h2-15H,1H3,(H,30,33).
What are the key properties of N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide?
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide has a molecular weight of 528.43 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide is sourced from PubChem (CID 23400792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).