[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate

C21H24N2O8S — CID 91691887

IUPAC[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC(C)=O
InChIInChI=1S/C21H24N2O8S/c1-13(24)22-17-6-8-18(9-7-17)32(27,28)23(4)12-16-10-21(31-15(3)26)20(29-5)11-19(16)30-14(2)25/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyIGNQQDQLXKJCFO-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.32
Rot. Bonds8

About [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate

[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate (PubChem CID 91691887) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate
PubChem CID91691887
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Name[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC(C)=O
InChIInChI=1S/C21H24N2O8S/c1-13(24)22-17-6-8-18(9-7-17)32(27,28)23(4)12-16-10-21(31-15(3)26)20(29-5)11-19(16)30-14(2)25/h6-11H,12H2,1-5H3,(H,22,24)
InChIKeyIGNQQDQLXKJCFO-UHFFFAOYSA-N
XLogP2.32
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate 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

N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 26545356
N-[4-[(2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 30328422
N-[4-[(2-ethoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 94606005
N-[4-[(4-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 6462480
N-[4-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 4847240
N-[4-[(4-hydroxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 139950958
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316906
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92513080
N-[3-[(2-chlorophenyl)methyl-methylsulfamoyl]-4-methoxyphenyl]acetamide
CID 9320671
N-[4-[methyl-[(2-oxo-1H-quinolin-3-yl)methyl]sulfamoyl]phenyl]acetamide
CID 4902121
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 9218315
bis[[(4-acetamidophenyl)sulfonyl-methylamino]methoxy]-oxophosphanium
CID 70371614

Frequently Asked Questions

What is the IUPAC name of [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate?
The IUPAC name of [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate (CID 91691887) is [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate is COc1cc(OC(C)=O)c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC(C)=O.
What is the InChIKey of [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate?
The InChIKey is IGNQQDQLXKJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-13(24)22-17-6-8-18(9-7-17)32(27,28)23(4)12-16-10-21(31-15(3)26)20(29-5)11-19(16)30-14(2)25/h6-11H,12H2,1-5H3,(H,22,24).
What are the key properties of [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate?
[2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate has a molecular weight of 464.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-4-acetyloxy-5-methoxyphenyl] acetate is sourced from PubChem (CID 91691887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).