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

C26H16ClNO6S — CID 162661456

IUPAC4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)c(O)c2O
InChIInChI=1S/C26H16ClNO6S/c27-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35(33,34)28-21-13-20-22(26(32)25(21)31)24(30)19-4-2-1-3-18(19)23(20)29/h1-13,28,31-32H
InChIKeySOUISYZFHQMZEL-UHFFFAOYSA-N
MW505.94 g/mol
LogP4.99
Rot. Bonds4

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

4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide (PubChem CID 162661456) has the molecular formula C26H16ClNO6S and a molecular weight of 505.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
PubChem CID162661456
Molecular FormulaC26H16ClNO6S
Molecular Weight505.94 g/mol
Exact Mass505.04
IUPAC Name4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
SMILESO=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)c(O)c2O
InChIInChI=1S/C26H16ClNO6S/c27-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35(33,34)28-21-13-20-22(26(32)25(21)31)24(30)19-4-2-1-3-18(19)23(20)29/h1-13,28,31-32H
InChIKeySOUISYZFHQMZEL-UHFFFAOYSA-N
XLogP4.99
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 54.99
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

N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
2,4-dichloro-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 175227931
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 162659078
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
CID 164971915
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
3-[(4-chlorophenyl)sulfonylamino]-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 121042738
4-chloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)naphthalen-1-yl]benzenesulfonamide
CID 2269846
4-chloro-N-(3-chloro-2-hydroxyphenyl)benzenesulfonamide
CID 78995718
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-(2-phenyl-3-sulfanylphenyl)benzamide
CID 22495835
3,5-dichloro-N-(2-hydroxyphenyl)benzenesulfonamide
CID 4993615

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide (CID 162661456) is 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide is O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)c(O)c2O.
What is the InChIKey of 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
The InChIKey is SOUISYZFHQMZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClNO6S/c27-16-9-5-14(6-10-16)15-7-11-17(12-8-15)35(33,34)28-21-13-20-22(26(32)25(21)31)24(30)19-4-2-1-3-18(19)23(20)29/h1-13,28,31-32H.
What are the key properties of 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide?
4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide has a molecular weight of 505.94 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide is sourced from PubChem (CID 162661456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).