4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid

C28H29N2O5S+ — CID 122589476

IUPAC4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
SMILESCCC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H28N2O5S/c1-3-18-29-24-11-6-4-9-22(24)27(23-10-5-7-12-25(23)29)28(33)30(19-8-13-26(31)32)36(34,35)21-16-14-20(2)15-17-21/h4-7,9-12,14-17H,3,8,13,18-19H2,1-2H3/p+1
InChIKeyVRASAJJAFICDFU-UHFFFAOYSA-O
MW505.62 g/mol
LogP4.69
Rot. Bonds9

About 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid

4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid (PubChem CID 122589476) has the molecular formula C28H29N2O5S+ and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
PubChem CID122589476
Molecular FormulaC28H29N2O5S+
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC Name4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
SMILESCCC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C28H28N2O5S/c1-3-18-29-24-11-6-4-9-22(24)27(23-10-5-7-12-25(23)29)28(33)30(19-8-13-26(31)32)36(34,35)21-16-14-20(2)15-17-21/h4-7,9-12,14-17H,3,8,13,18-19H2,1-2H3/p+1
InChIKeyVRASAJJAFICDFU-UHFFFAOYSA-O
XLogP4.69
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
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
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
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
CID 22013521
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
N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
CID 145224994
[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 167679583
10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide
CID 157402706

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid (CID 122589476) is 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid is CCC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)O)S(=O)(=O)c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid?
The InChIKey is VRASAJJAFICDFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N2O5S/c1-3-18-29-24-11-6-4-9-22(24)27(23-10-5-7-12-25(23)29)28(33)30(19-8-13-26(31)32)36(34,35)21-16-14-20(2)15-17-21/h4-7,9-12,14-17H,3,8,13,18-19H2,1-2H3/p+1.
What are the key properties of 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid?
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122589476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).