benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate

C40H31N2O6S+ — CID 54100462

IUPACbenzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3cc4ccccc4cc23)S(=O)(=O)c2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H31N2O6S/c1-41-36-18-9-8-17-34(36)38(35-24-28-13-6-7-14-29(28)25-37(35)41)39(43)42(31-19-21-32(47-2)22-20-31)49(45,46)33-16-10-15-30(23-33)40(44)48-26-27-11-4-3-5-12-27/h3-25H,26H2,1-2H3/q+1
InChIKeyNAEDCIYSPLUFHF-UHFFFAOYSA-N
MW667.76 g/mol
LogP7.37
Rot. Bonds8

About benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate

benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate (PubChem CID 54100462) has the molecular formula C40H31N2O6S+ and a molecular weight of 667.76 g/mol. Its IUPAC name is benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate
PubChem CID54100462
Molecular FormulaC40H31N2O6S+
Molecular Weight667.76 g/mol
Exact Mass667.19
IUPAC Namebenzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3cc4ccccc4cc23)S(=O)(=O)c2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C40H31N2O6S/c1-41-36-18-9-8-17-34(36)38(35-24-28-13-6-7-14-29(28)25-37(35)41)39(43)42(31-19-21-32(47-2)22-20-31)49(45,46)33-16-10-15-30(23-33)40(44)48-26-27-11-4-3-5-12-27/h3-25H,26H2,1-2H3/q+1
InChIKeyNAEDCIYSPLUFHF-UHFFFAOYSA-N
XLogP7.37
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate 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

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
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
(3-methyl-1,2-oxazol-5-yl)methyl 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 24518829
(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598663
CID 19598367
CID 19598367
N-(benzenesulfonyl)-N-(4-methoxyphenyl)-3,5-dinitrobenzamide
CID 19210794
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
(6-chloro-3-pyridinyl)methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 31048298
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506159
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2574935

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate?
The IUPAC name of benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate (CID 54100462) is benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate.
What is the SMILES notation for benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate?
The canonical SMILES for benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate is COc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3cc4ccccc4cc23)S(=O)(=O)c2cccc(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate?
The InChIKey is NAEDCIYSPLUFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N2O6S/c1-41-36-18-9-8-17-34(36)38(35-24-28-13-6-7-14-29(28)25-37(35)41)39(43)42(31-19-21-32(47-2)22-20-31)49(45,46)33-16-10-15-30(23-33)40(44)48-26-27-11-4-3-5-12-27/h3-25H,26H2,1-2H3/q+1.
What are the key properties of benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate?
benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate has a molecular weight of 667.76 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-methoxyphenyl)-(5-methylbenzo[b]acridin-5-ium-12-carbonyl)sulfamoyl]benzoate is sourced from PubChem (CID 54100462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).