2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid

C21H13ClN2O4S — CID 145469104

IUPAC2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
SMILESNc1c(S)cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13ClN2O4S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(29)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24,29H,23H2,(H,27,28)
InChIKeyDWZGYFJIDCUAQO-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.43
Rot. Bonds3

About 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid

2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid (PubChem CID 145469104) has the molecular formula C21H13ClN2O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
PubChem CID145469104
Molecular FormulaC21H13ClN2O4S
Molecular Weight424.87 g/mol
Exact Mass424.03
IUPAC Name2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid
SMILESNc1c(S)cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13ClN2O4S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(29)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24,29H,23H2,(H,27,28)
InChIKeyDWZGYFJIDCUAQO-UHFFFAOYSA-N
XLogP4.43
TPSA109.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid
CID 45141594
2-(2-bromoanilino)-5-chlorobenzoic acid
CID 55225473
1,4-bis(2,5-dichloroanilino)anthracene-9,10-dione
CID 21489849
2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 175572470
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
5-chloro-2-(2-cyanoanilino)benzoic acid
CID 63538465
4-amino-1-(3-aminoanilino)-10-methylidene-3-sulfanylanthracen-9-one
CID 145469109
2-(2,5-dichloroanilino)-5-methylbenzoic acid
CID 63528661
2-[(2-aminophenyl)carbamoylamino]-5-chlorobenzoic acid
CID 61404300
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
5-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107799308
6-chloro-9-oxofluorene-1-carboxylic acid
CID 18725229

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid?
The IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid (CID 145469104) is 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid?
The canonical SMILES for 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid is Nc1c(S)cc(Nc2ccc(Cl)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid?
The InChIKey is DWZGYFJIDCUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O4S/c22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(29)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-8,24,29H,23H2,(H,27,28).
What are the key properties of 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid?
2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid has a molecular weight of 424.87 g/mol, XLogP of 4.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-9,10-dioxo-3-sulfanylanthracen-1-yl)amino]-5-chlorobenzoic acid is sourced from PubChem (CID 145469104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).