2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid

C22H14ClNO8S — CID 164971915

IUPAC2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
SMILESO=C(O)COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14ClNO8S/c23-11-5-7-12(8-6-11)33(30,31)24-15-9-16(32-10-17(25)26)22(29)19-18(15)20(27)13-3-1-2-4-14(13)21(19)28/h1-9,24,29H,10H2,(H,25,26)
InChIKeyDFWSURPCBLDIQV-UHFFFAOYSA-N
MW487.87 g/mol
LogP3.09
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid

2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid (PubChem CID 164971915) has the molecular formula C22H14ClNO8S and a molecular weight of 487.87 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
PubChem CID164971915
Molecular FormulaC22H14ClNO8S
Molecular Weight487.87 g/mol
Exact Mass487.01
IUPAC Name2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid
SMILESO=C(O)COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2c(c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H14ClNO8S/c23-11-5-7-12(8-6-11)33(30,31)24-15-9-16(32-10-17(25)26)22(29)19-18(15)20(27)13-3-1-2-4-14(13)21(19)28/h1-9,24,29H,10H2,(H,25,26)
InChIKeyDFWSURPCBLDIQV-UHFFFAOYSA-N
XLogP3.09
TPSA147.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.87
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)benzenesulfonamide
CID 162661456
[3-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl] methanesulfonate
CID 165052254
4-chloro-N-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 3366097
2-(1-hydroxy-9,10-dioxoanthracen-2-yl)oxyacetic acid
CID 20527657
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
CID 87619783
CID 87619783
2-[4-[(4-bromo-2-chlorophenyl)sulfamoyl]phenoxy]acetic acid
CID 39827198
3-[(4-chlorophenyl)sulfonylamino]-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 121042738
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
N-(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)-4-fluorobenzenesulfonamide
CID 165082965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid (CID 164971915) is 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid is O=C(O)COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2c(c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid?
The InChIKey is DFWSURPCBLDIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO8S/c23-11-5-7-12(8-6-11)33(30,31)24-15-9-16(32-10-17(25)26)22(29)19-18(15)20(27)13-3-1-2-4-14(13)21(19)28/h1-9,24,29H,10H2,(H,25,26).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid?
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid has a molecular weight of 487.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxy-9,10-dioxoanthracen-2-yl]oxyacetic acid is sourced from PubChem (CID 164971915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).