(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate

C35H31N3O7S — CID 57164544

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)C2=C3CC=CC=C3N(C)c3ccccc32)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C35H31N3O7S/c1-23-11-18-26(19-12-23)46(43,44)38(25-16-13-24(14-17-25)15-22-33(41)45-37-31(39)20-21-32(37)40)35(42)34-27-7-3-5-9-29(27)36(2)30-10-6-4-8-28(30)34/h3-7,9-14,16-21,39-40H,8,15,22H2,1-2H3
InChIKeyQKSHEAPXVZWQMZ-UHFFFAOYSA-N
MW637.71 g/mol
LogP5.27
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate (PubChem CID 57164544) has the molecular formula C35H31N3O7S and a molecular weight of 637.71 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate
PubChem CID57164544
Molecular FormulaC35H31N3O7S
Molecular Weight637.71 g/mol
Exact Mass637.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)C2=C3CC=CC=C3N(C)c3ccccc32)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C35H31N3O7S/c1-23-11-18-26(19-12-23)46(43,44)38(25-16-13-24(14-17-25)15-22-33(41)45-37-31(39)20-21-32(37)40)35(42)34-27-7-3-5-9-29(27)36(2)30-10-6-4-8-28(30)34/h3-7,9-14,16-21,39-40H,8,15,22H2,1-2H3
InChIKeyQKSHEAPXVZWQMZ-UHFFFAOYSA-N
XLogP5.27
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 54069363
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylpropanamide
CID 19219033
N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
CID 19219107
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939
methyl 3-[4-[benzoyl-(4-chlorophenyl)sulfamoyl]phenyl]propanoate
CID 67440953
N-(benzenesulfonyl)-N-(4-methylphenyl)-2-(2-phenylethyl)benzamide
CID 19210199
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(4-butylphenyl)-2-chloro-N-(4-methylphenyl)sulfonylbenzamide
CID 19210695
N-(4-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 19219016
N-(4-ethylphenyl)-2-methoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19210849
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219040

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate (CID 57164544) is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate is Cc1ccc(S(=O)(=O)N(C(=O)C2=C3CC=CC=C3N(C)c3ccccc32)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is QKSHEAPXVZWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O7S/c1-23-11-18-26(19-12-23)46(43,44)38(25-16-13-24(14-17-25)15-22-33(41)45-37-31(39)20-21-32(37)40)35(42)34-27-7-3-5-9-29(27)36(2)30-10-6-4-8-28(30)34/h3-7,9-14,16-21,39-40H,8,15,22H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 637.71 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 57164544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).