4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid

C28H30N2O8S2 — CID 87372984

IUPAC4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O8S2/c1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27/h2-5,8-11,13-16,27H,6-7,12,17-19H2,1H3,(H,31,32)(H,34,35,36)
InChIKeyLPLGDAXYUFMMRA-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.94
Rot. Bonds11

About 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid

4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid (PubChem CID 87372984) has the molecular formula C28H30N2O8S2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid
PubChem CID87372984
Molecular FormulaC28H30N2O8S2
Molecular Weight586.69 g/mol
Exact Mass586.14
IUPAC Name4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O8S2/c1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27/h2-5,8-11,13-16,27H,6-7,12,17-19H2,1H3,(H,31,32)(H,34,35,36)
InChIKeyLPLGDAXYUFMMRA-UHFFFAOYSA-N
XLogP3.94
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid (CID 87372984) is 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid?
The InChIKey is LPLGDAXYUFMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27/h2-5,8-11,13-16,27H,6-7,12,17-19H2,1H3,(H,31,32)(H,34,35,36).
What are the key properties of 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid?
4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid has a molecular weight of 586.69 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid is sourced from PubChem (CID 87372984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).