3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid

C31H26N2O7S — CID 14459528

IUPAC3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCOc1ccc(N(C(=O)c2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C31H26N2O7S/c1-39-21-14-17-27(28(19-21)40-2)33(41(37,38)22-15-11-20(12-16-22)13-18-29(34)35)31(36)30-23-7-3-5-9-25(23)32-26-10-6-4-8-24(26)30/h3-12,14-17,19H,13,18H2,1-2H3,(H,34,35)
InChIKeySMEIBSTWJXQIGE-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.46
Rot. Bonds9

About 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid

3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 14459528) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
PubChem CID14459528
Molecular FormulaC31H26N2O7S
Molecular Weight570.62 g/mol
Exact Mass570.15
IUPAC Name3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
SMILESCOc1ccc(N(C(=O)c2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C31H26N2O7S/c1-39-21-14-17-27(28(19-21)40-2)33(41(37,38)22-15-11-20(12-16-22)13-18-29(34)35)31(36)30-23-7-3-5-9-25(23)32-26-10-6-4-8-24(26)30/h3-12,14-17,19H,13,18H2,1-2H3,(H,34,35)
InChIKeySMEIBSTWJXQIGE-UHFFFAOYSA-N
XLogP5.46
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 14459535
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 22363019
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-naphthalen-1-ylacetamide
CID 999354
benzyl 4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 22076562
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 54069363
N-benzyl-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 998776
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280506
[4-[(4-methoxyphenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 23775472
3-[2-(4-methoxyphenyl)quinolin-4-yl]propanoic acid;hydrochloride
CID 170330696

Frequently Asked Questions

What is the IUPAC name of 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid (CID 14459528) is 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid is COc1ccc(N(C(=O)c2c3ccccc3nc3ccccc23)S(=O)(=O)c2ccc(CCC(=O)O)cc2)c(OC)c1.
What is the InChIKey of 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is SMEIBSTWJXQIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-39-21-14-17-27(28(19-21)40-2)33(41(37,38)22-15-11-20(12-16-22)13-18-29(34)35)31(36)30-23-7-3-5-9-25(23)32-26-10-6-4-8-24(26)30/h3-12,14-17,19H,13,18H2,1-2H3,(H,34,35).
What are the key properties of 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 570.62 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 14459528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).