2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate

C19H21NO6S — CID 42977014

IUPAC2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCOC(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H21NO6S/c1-14-8-9-17(12-15(14)2)27(23,24)20-13-18(21)25-10-11-26-19(22)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyJJRBFADZKOEBCM-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.98
Rot. Bonds8

About 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate

2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate (PubChem CID 42977014) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
PubChem CID42977014
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCCOC(=O)c2ccccc2)cc1C
InChIInChI=1S/C19H21NO6S/c1-14-8-9-17(12-15(14)2)27(23,24)20-13-18(21)25-10-11-26-19(22)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3
InChIKeyJJRBFADZKOEBCM-UHFFFAOYSA-N
XLogP1.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234461
(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
2-(naphthalen-2-ylsulfonylamino)ethyl benzoate
CID 174429749
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234574
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
[2-(2-methoxyanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234623
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234491
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate?
The IUPAC name of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate (CID 42977014) is 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate?
The canonical SMILES for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate is Cc1ccc(S(=O)(=O)NCC(=O)OCCOC(=O)c2ccccc2)cc1C.
What is the InChIKey of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate?
The InChIKey is JJRBFADZKOEBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-8-9-17(12-15(14)2)27(23,24)20-13-18(21)25-10-11-26-19(22)16-6-4-3-5-7-16/h3-9,12,20H,10-11,13H2,1-2H3.
What are the key properties of 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate?
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate is sourced from PubChem (CID 42977014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).