2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide

C20H11Cl2NO6S — CID 175227931

IUPAC2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1Cl)c(O)c2O
InChIInChI=1S/C20H11Cl2NO6S/c21-9-5-6-15(13(22)7-9)30(28,29)23-14-8-12-16(20(27)19(14)26)18(25)11-4-2-1-3-10(11)17(12)24/h1-8,23,26-27H
InChIKeyDAWJJCHAKNBHSK-UHFFFAOYSA-N
MW464.28 g/mol
LogP3.98
Rot. Bonds3

About 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide

2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide (PubChem CID 175227931) has the molecular formula C20H11Cl2NO6S and a molecular weight of 464.28 g/mol. Its IUPAC name is 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
PubChem CID175227931
Molecular FormulaC20H11Cl2NO6S
Molecular Weight464.28 g/mol
Exact Mass462.97
IUPAC Name2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1Cl)c(O)c2O
InChIInChI=1S/C20H11Cl2NO6S/c21-9-5-6-15(13(22)7-9)30(28,29)23-14-8-12-16(20(27)19(14)26)18(25)11-4-2-1-3-10(11)17(12)24/h1-8,23,26-27H
InChIKeyDAWJJCHAKNBHSK-UHFFFAOYSA-N
XLogP3.98
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
2,4-dichloro-N-[2-[(2,4-dichlorophenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 70137943
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 162659078
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
2,4-dichloro-N-naphthalen-1-ylbenzenesulfonamide
CID 70133318
3,5-dichloro-N-(2,4-difluoro-5-phenylphenyl)-2-hydroxybenzenesulfonamide
CID 146545747
2,4-dichloro-N-hydroxybenzenesulfonamide
CID 83542895
trisodium;3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 20846367
1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
CID 21489849
8,9-dichloro-6,11-dihydroxytetracene-5,12-dione
CID 19090660

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide (CID 175227931) is 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide is O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(Cl)cc1Cl)c(O)c2O.
What is the InChIKey of 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The InChIKey is DAWJJCHAKNBHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2NO6S/c21-9-5-6-15(13(22)7-9)30(28,29)23-14-8-12-16(20(27)19(14)26)18(25)11-4-2-1-3-10(11)17(12)24/h1-8,23,26-27H.
What are the key properties of 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide has a molecular weight of 464.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide is sourced from PubChem (CID 175227931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).