4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

C28H31N3O9S2 — CID 101068326

IUPAC4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(NO)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O9S2/c1-20-13-15-21(16-14-20)42(39,40)31(18-6-12-26(32)33)27(34)28(29-35)22-8-2-4-10-24(22)30(17-7-19-41(36,37)38)25-11-5-3-9-23(25)28/h2-5,8-11,13-16,29,35H,6-7,12,17-19H2,1H3,(H,32,33)(H,36,37,38)
InChIKeyZAPGOZTZQLSIBZ-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.03
Rot. Bonds12

About 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid

4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 101068326) has the molecular formula C28H31N3O9S2 and a molecular weight of 617.70 g/mol. Its IUPAC name is 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID101068326
Molecular FormulaC28H31N3O9S2
Molecular Weight617.70 g/mol
Exact Mass617.15
IUPAC Name4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(NO)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O9S2/c1-20-13-15-21(16-14-20)42(39,40)31(18-6-12-26(32)33)27(34)28(29-35)22-8-2-4-10-24(22)30(17-7-19-41(36,37)38)25-11-5-3-9-23(25)28/h2-5,8-11,13-16,29,35H,6-7,12,17-19H2,1H3,(H,32,33)(H,36,37,38)
InChIKeyZAPGOZTZQLSIBZ-UHFFFAOYSA-N
XLogP3.03
TPSA181.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 101068314
4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)-9H-acridine-9-carbonyl]amino]butanoic acid
CID 87372984
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
3-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893700
5-[(2E)-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-1-(4-sulfobutyl)indol-3-yl]pentanoic acid
CID 25122701
N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
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
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (CID 101068326) is 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(NO)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1.
What is the InChIKey of 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is ZAPGOZTZQLSIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O9S2/c1-20-13-15-21(16-14-20)42(39,40)31(18-6-12-26(32)33)27(34)28(29-35)22-8-2-4-10-24(22)30(17-7-19-41(36,37)38)25-11-5-3-9-23(25)28/h2-5,8-11,13-16,29,35H,6-7,12,17-19H2,1H3,(H,32,33)(H,36,37,38).
What are the key properties of 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 617.70 g/mol, XLogP of 3.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 101068326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).