methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate

C17H17Cl2NO4S — CID 69182504

IUPACmethyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-24-17(21)14-7-5-12(6-8-14)11-20-25(22,23)10-9-13-3-2-4-15(18)16(13)19/h2-8,20H,9-11H2,1H3
InChIKeyLHSJYFFRPNETHP-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.44
Rot. Bonds7

About methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate

methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate (PubChem CID 69182504) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
PubChem CID69182504
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Namemethyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-24-17(21)14-7-5-12(6-8-14)11-20-25(22,23)10-9-13-3-2-4-15(18)16(13)19/h2-8,20H,9-11H2,1H3
InChIKeyLHSJYFFRPNETHP-UHFFFAOYSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
N-[[4-(aminomethyl)phenyl]methyl]-4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]benzamide
CID 69184891
methyl 4-[[2-(4-fluorophenyl)sulfonylethylsulfonylamino]methyl]benzoate
CID 71866481
methyl 4-(naphthalen-1-ylmethylsulfamoylmethyl)benzoate
CID 95045239
methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
CID 126506188
methyl 4-[(pyrimidin-5-ylmethylsulfonylamino)methyl]benzoate
CID 126506779
methyl 4-[[[2-[2-(2,6-dichlorophenyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8013614
2-(4-methoxycarbonylphenyl)ethanesulfonic acid
CID 46835733
2-(2,3-dichlorophenyl)-1-(4-ethylphenyl)ethanone
CID 107307811
methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 69185833
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate (CID 69182504) is methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CNS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate?
The InChIKey is LHSJYFFRPNETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-24-17(21)14-7-5-12(6-8-14)11-20-25(22,23)10-9-13-3-2-4-15(18)16(13)19/h2-8,20H,9-11H2,1H3.
What are the key properties of methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate?
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate has a molecular weight of 402.30 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 69182504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).