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

C28H31N3O8S2 — CID 101068314

IUPAC4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(N)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O8S2/c1-20-13-15-21(16-14-20)41(38,39)31(18-6-12-26(32)33)27(34)28(29)22-8-2-4-10-24(22)30(17-7-19-40(35,36)37)25-11-5-3-9-23(25)28/h2-5,8-11,13-16H,6-7,12,17-19,29H2,1H3,(H,32,33)(H,35,36,37)
InChIKeySOUVOVFIIHMWQD-UHFFFAOYSA-N
MW601.70 g/mol
LogP3.01
Rot. Bonds11

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

4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 101068314) has the molecular formula C28H31N3O8S2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
PubChem CID101068314
Molecular FormulaC28H31N3O8S2
Molecular Weight601.70 g/mol
Exact Mass601.16
IUPAC Name4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(N)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1
InChIInChI=1S/C28H31N3O8S2/c1-20-13-15-21(16-14-20)41(38,39)31(18-6-12-26(32)33)27(34)28(29)22-8-2-4-10-24(22)30(17-7-19-40(35,36)37)25-11-5-3-9-23(25)28/h2-5,8-11,13-16H,6-7,12,17-19,29H2,1H3,(H,32,33)(H,35,36,37)
InChIKeySOUVOVFIIHMWQD-UHFFFAOYSA-N
XLogP3.01
TPSA175.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[9-(hydroxyamino)-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 101068326
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
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
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
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
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
1-butyl-1-(4-methylphenyl)sulfonylurea
CID 54549158
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
CID 91362045

Frequently Asked Questions

What is the IUPAC name of 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid (CID 101068314) is 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)C2(N)c3ccccc3N(CCCS(=O)(=O)O)c3ccccc32)cc1.
What is the InChIKey of 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is SOUVOVFIIHMWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8S2/c1-20-13-15-21(16-14-20)41(38,39)31(18-6-12-26(32)33)27(34)28(29)22-8-2-4-10-24(22)30(17-7-19-40(35,36)37)25-11-5-3-9-23(25)28/h2-5,8-11,13-16H,6-7,12,17-19,29H2,1H3,(H,32,33)(H,35,36,37).
What are the key properties of 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid?
4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 601.70 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-amino-10-(3-sulfopropyl)acridine-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 101068314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).