3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

C54H31Cl3N2O6S2 — CID 161004204

IUPAC3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.O=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1
InChIInChI=1S/C27H15Cl2NO3S.C27H16ClNO3S/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;28-17-8-6-7-16(15-17)27(32)29-21-13-14-22(33-18-9-2-1-3-10-18)24-23(21)25(30)19-11-4-5-12-20(19)26(24)31/h1-14H,(H,30,33);1-15H,(H,29,32)
InChIKeyTWHDQQUSOWJYEC-UHFFFAOYSA-N
MW974.34 g/mol
LogP13.69
Rot. Bonds8

About 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide

3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide (PubChem CID 161004204) has the molecular formula C54H31Cl3N2O6S2 and a molecular weight of 974.34 g/mol. Its IUPAC name is 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
PubChem CID161004204
Molecular FormulaC54H31Cl3N2O6S2
Molecular Weight974.34 g/mol
Exact Mass972.07
IUPAC Name3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide
SMILESO=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.O=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1
InChIInChI=1S/C27H15Cl2NO3S.C27H16ClNO3S/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;28-17-8-6-7-16(15-17)27(32)29-21-13-14-22(33-18-9-2-1-3-10-18)24-23(21)25(30)19-11-4-5-12-20(19)26(24)31/h1-14H,(H,30,33);1-15H,(H,29,32)
InChIKeyTWHDQQUSOWJYEC-UHFFFAOYSA-N
XLogP13.69
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.34
LogP ≤ 513.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-cyclohepta-1,3,5-trien-1-ylsulfanyl-9,10-dioxoanthracen-1-yl)benzamide;ethane
CID 142235918
N-(7-bromo-9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-4-methylbenzamide
CID 23400792
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
(E)-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)-2-methylbut-2-enamide
CID 142149922
1-amino-5-(2,5-dichlorophenyl)sulfanylanthracene-9,10-dione
CID 22759183
N-(2,5-dichlorophenyl)benzamide;hydroiodide
CID 175991469
N-(6-benzamido-1,5-dichloro-9,10-dioxoanthracen-2-yl)benzamide
CID 10962330
N-(4-amino-6-chloro-9,10-dioxoanthracen-1-yl)-4-chlorobenzamide
CID 163650407
N-(2-benzoyl-4-methylphenyl)-2,5-dichlorobenzamide
CID 23879994
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-ethylsulfanylbenzamide
CID 43980891
N-(8-benzamido-9,10-dioxoanthracen-1-yl)benzamide
CID 2839734
3-chloro-N-(2,4,5-trichlorophenyl)benzamide
CID 854431

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The IUPAC name of 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) is 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is O=C(Nc1ccc(Sc2cc(Cl)ccc2Cl)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.O=C(Nc1ccc(Sc2ccccc2)c2c1C(=O)c1ccccc1C2=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
The InChIKey is TWHDQQUSOWJYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl2NO3S.C27H16ClNO3S/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;28-17-8-6-7-16(15-17)27(32)29-21-13-14-22(33-18-9-2-1-3-10-18)24-23(21)25(30)19-11-4-5-12-20(19)26(24)31/h1-14H,(H,30,33);1-15H,(H,29,32).
What are the key properties of 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide?
3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide has a molecular weight of 974.34 g/mol, XLogP of 13.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(9,10-dioxo-4-phenylsulfanylanthracen-1-yl)benzamide;N-[4-(2,5-dichlorophenyl)sulfanyl-9,10-dioxoanthracen-1-yl]benzamide is sourced from PubChem (CID 161004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).