4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid

C25H22N2O5S — CID 122589480

IUPAC4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H22N2O5S/c1-17-12-14-18(15-13-17)33(31,32)27(16-6-11-23(28)29)25(30)24-19-7-2-4-9-21(19)26-22-10-5-3-8-20(22)24/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,28,29)
InChIKeyUNVVRBVBRMDFJW-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.39
Rot. Bonds7

About 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid

4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 122589480) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID122589480
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H22N2O5S/c1-17-12-14-18(15-13-17)33(31,32)27(16-6-11-23(28)29)25(30)24-19-7-2-4-9-21(19)26-22-10-5-3-8-20(22)24/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,28,29)
InChIKeyUNVVRBVBRMDFJW-UHFFFAOYSA-N
XLogP4.39
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
CID 22013521
4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167703419
3-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240184
3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240185
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid
CID 87372984
4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 101068326
4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 101068314

Frequently Asked Questions

What is the IUPAC name of 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid (CID 122589480) is 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is UNVVRBVBRMDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-17-12-14-18(15-13-17)33(31,32)27(16-6-11-23(28)29)25(30)24-19-7-2-4-9-21(19)26-22-10-5-3-8-20(22)24/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,28,29).
What are the key properties of 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid?
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 462.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 122589480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).