ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate

C17H19NO4S — CID 100553127

IUPACethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-3-22-17(19)15-11-9-14(10-12-15)13-18(2)23(20,21)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeySMRVMIJONPPCJR-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.68
Rot. Bonds6

About ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate

ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate (PubChem CID 100553127) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
PubChem CID100553127
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Nameethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H19NO4S/c1-3-22-17(19)15-11-9-14(10-12-15)13-18(2)23(20,21)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeySMRVMIJONPPCJR-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[benzenesulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 26541994
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-[methyl-[2-(2-methylphenoxy)ethyl]sulfamoyl]benzoate
CID 17465115
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
N-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 50946897
4-[[benzenesulfonyl(methyl)amino]methyl]-N-cyclopropylbenzamide
CID 95933789
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 4-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylsulfamoyl]benzoate
CID 47959412

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate (CID 100553127) is ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate is CCOC(=O)c1ccc(CN(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate?
The InChIKey is SMRVMIJONPPCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-22-17(19)15-11-9-14(10-12-15)13-18(2)23(20,21)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate?
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 100553127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).