(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate

C35H30N3O8S+ — CID 54069363

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C35H29N3O8S/c1-36-29-9-5-3-7-27(29)34(28-8-4-6-10-30(28)36)35(42)38(24-14-16-25(45-2)17-15-24)47(43,44)26-18-11-23(12-19-26)13-22-33(41)46-37-31(39)20-21-32(37)40/h3-12,14-21,42H,13,22H2,1-2H3/p+1
InChIKeyMFHGHPSHTLFGHC-UHFFFAOYSA-O
MW652.71 g/mol
LogP4.66
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate

(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate (PubChem CID 54069363) has the molecular formula C35H30N3O8S+ and a molecular weight of 652.71 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
PubChem CID54069363
Molecular FormulaC35H30N3O8S+
Molecular Weight652.71 g/mol
Exact Mass652.17
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C35H29N3O8S/c1-36-29-9-5-3-7-27(29)34(28-8-4-6-10-30(28)36)35(42)38(24-14-16-25(45-2)17-15-24)47(43,44)26-18-11-23(12-19-26)13-22-33(41)46-37-31(39)20-21-32(37)40/h3-12,14-21,42H,13,22H2,1-2H3/p+1
InChIKeyMFHGHPSHTLFGHC-UHFFFAOYSA-O
XLogP4.66
TPSA139.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.71
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

CID 19598367
CID 19598367
(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
benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate
CID 54100462
(2,5-dihydroxypyrrol-1-yl) 4-[(4-methoxyphenyl)-(thieno[2,3-b]quinoline-4-carbonyl)sulfamoyl]butanoate
CID 90803241
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(10-methyl-1H-acridine-9-carbonyl)-(4-methylphenyl)sulfonylamino]phenyl]propanoate
CID 57164544
methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
CID 89061510
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
[4-[benzenesulfonyl(methyl)amino]phenyl] 3-(4-methoxyphenyl)propanoate
CID 4815823
methyl 3-[4-[benzoyl-(4-chlorophenyl)sulfamoyl]phenyl]propanoate
CID 67440953
3-[[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl]phenyl]sulfonyl-[10-[3-(trioxidanylsulfanyl)propyl]acridin-10-ium-9-carbonyl]amino]propane-1-sulfonic acid
CID 90723995
N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-2-(2-phenylethyl)benzamide
CID 19210204

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate (CID 54069363) is (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate is COc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The InChIKey is MFHGHPSHTLFGHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H29N3O8S/c1-36-29-9-5-3-7-27(29)34(28-8-4-6-10-30(28)36)35(42)38(24-14-16-25(45-2)17-15-24)47(43,44)26-18-11-23(12-19-26)13-22-33(41)46-37-31(39)20-21-32(37)40/h3-12,14-21,42H,13,22H2,1-2H3/p+1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate has a molecular weight of 652.71 g/mol, XLogP of 4.66, 9 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-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 54069363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).