[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C24H18ClNO6S — CID 4834337

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18ClNO6S/c1-26(2)33(30,31)15-7-5-6-14(12-15)13-32-24(29)19-11-10-18-20(21(19)25)23(28)17-9-4-3-8-16(17)22(18)27/h3-12H,13H2,1-2H3
InChIKeyFZQKBQKXFLNTON-UHFFFAOYSA-N
MW483.93 g/mol
LogP3.72
Rot. Bonds5

About [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 4834337) has the molecular formula C24H18ClNO6S and a molecular weight of 483.93 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID4834337
Molecular FormulaC24H18ClNO6S
Molecular Weight483.93 g/mol
Exact Mass483.05
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H18ClNO6S/c1-26(2)33(30,31)15-7-5-6-14(12-15)13-32-24(29)19-11-10-18-20(21(19)25)23(28)17-9-4-3-8-16(17)22(18)27/h3-12H,13H2,1-2H3
InChIKeyFZQKBQKXFLNTON-UHFFFAOYSA-N
XLogP3.72
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[3-(dimethylsulfamoyl)phenyl]methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2128174
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[3-(dimethylsulfamoyl)phenyl]methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2508289
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
(3-cyanophenyl)methyl 3-(dimethylsulfamoyl)benzoate
CID 7960623
benzyl 9-oxofluorene-4-carboxylate
CID 21241008

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 4834337) is [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is FZQKBQKXFLNTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO6S/c1-26(2)33(30,31)15-7-5-6-14(12-15)13-32-24(29)19-11-10-18-20(21(19)25)23(28)17-9-4-3-8-16(17)22(18)27/h3-12H,13H2,1-2H3.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 483.93 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 4834337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).