4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid

C21H14ClNO4S — CID 139945425

IUPAC4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1Cl)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H14ClNO4S/c22-18-12-15(28(25,26)27)9-10-19(18)23-21(24)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,(H,23,24)(H,25,26,27)
InChIKeyOIAVFYWNXSBYPT-UHFFFAOYSA-N
MW411.87 g/mol
LogP5.15
Rot. Bonds3

About 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid

4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid (PubChem CID 139945425) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid
PubChem CID139945425
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Name4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid
SMILESO=C(Nc1ccc(S(=O)(=O)O)cc1Cl)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H14ClNO4S/c22-18-12-15(28(25,26)27)9-10-19(18)23-21(24)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,(H,23,24)(H,25,26,27)
InChIKeyOIAVFYWNXSBYPT-UHFFFAOYSA-N
XLogP5.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(2,6-dimethoxybenzoyl)amino]benzenesulfonic acid
CID 139945414
N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-1-hydroxy-3-methylnaphthalene-2-carboxamide
CID 11962758
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240
4-chloro-3-[(4-phenylbenzoyl)amino]benzenesulfonic acid
CID 139946841
N-(2-chloro-4-sulfamoylphenyl)-2-iodobenzamide
CID 43246729
5-[[3-[(3-chlorobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031689
N-(2-chloro-4-iodophenyl)naphthalene-1-carboxamide
CID 1370762
N-(2-chlorophenyl)-1-oxoisothiochromene-3-carboxamide
CID 17015288
N-[3-chloro-4-(naphthalene-1-carbonylamino)phenyl]naphthalene-1-carboxamide
CID 2179861
CID 87246277
CID 87246277
tetracene-2-sulfonic acid
CID 21483873
N-(2,4-dichlorophenyl)-1-oxoisochromene-3-carboxamide
CID 4905455

Frequently Asked Questions

What is the IUPAC name of 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid?
The IUPAC name of 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid (CID 139945425) is 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid?
The canonical SMILES for 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid is O=C(Nc1ccc(S(=O)(=O)O)cc1Cl)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid?
The InChIKey is OIAVFYWNXSBYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c22-18-12-15(28(25,26)27)9-10-19(18)23-21(24)20-16-7-3-1-5-13(16)11-14-6-2-4-8-17(14)20/h1-12H,(H,23,24)(H,25,26,27).
What are the key properties of 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid?
4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid has a molecular weight of 411.87 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anthracene-9-carbonylamino)-3-chlorobenzenesulfonic acid is sourced from PubChem (CID 139945425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).