2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid

C24H21N2O5S+ — CID 22013521

IUPAC2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H20N2O5S/c1-16-11-13-17(14-12-16)32(30,31)26(15-22(27)28)24(29)23-18-7-3-5-9-20(18)25(2)21-10-6-4-8-19(21)23/h3-14H,15H2,1-2H3/p+1
InChIKeyRUMQUMOXRZBOCT-UHFFFAOYSA-O
MW449.51 g/mol
LogP3.04
Rot. Bonds5

About 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid

2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 22013521) has the molecular formula C24H21N2O5S+ and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
PubChem CID22013521
Molecular FormulaC24H21N2O5S+
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H20N2O5S/c1-16-11-13-17(14-12-16)32(30,31)26(15-22(27)28)24(29)23-18-7-3-5-9-20(18)25(2)21-10-6-4-8-19(21)23/h3-14H,15H2,1-2H3/p+1
InChIKeyRUMQUMOXRZBOCT-UHFFFAOYSA-O
XLogP3.04
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
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
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
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
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
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
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122

Frequently Asked Questions

What is the IUPAC name of 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid (CID 22013521) is 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)C(=O)c2c3ccccc3[n+](C)c3ccccc23)cc1.
What is the InChIKey of 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is RUMQUMOXRZBOCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20N2O5S/c1-16-11-13-17(14-12-16)32(30,31)26(15-22(27)28)24(29)23-18-7-3-5-9-20(18)25(2)21-10-6-4-8-19(21)23/h3-14H,15H2,1-2H3/p+1.
What are the key properties of 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid?
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 449.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 22013521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).