methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate

C18H20ClNO5S — CID 55598676

IUPACmethyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
SMILESCCOc1ccc(C(C)NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C18H20ClNO5S/c1-4-25-15-8-5-13(6-9-15)12(2)20-26(22,23)17-11-14(18(21)24-3)7-10-16(17)19/h5-12,20H,4H2,1-3H3
InChIKeyVAEREBRDBKJPCB-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.56
Rot. Bonds7

About methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate

methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate (PubChem CID 55598676) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
PubChem CID55598676
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC Namemethyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate
SMILESCCOc1ccc(C(C)NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1
InChIInChI=1S/C18H20ClNO5S/c1-4-25-15-8-5-13(6-9-15)12(2)20-26(22,23)17-11-14(18(21)24-3)7-10-16(17)19/h5-12,20H,4H2,1-3H3
InChIKeyVAEREBRDBKJPCB-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[(1S)-1-(5-methylfuran-2-yl)ethyl]sulfamoyl]benzoate
CID 35311484
4-chloro-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(phenylsulfamoyl)benzamide
CID 30390620
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902
2,6-dichloro-N-[1-(4-ethoxyphenyl)ethyl]benzenesulfonamide
CID 74768382
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014283
2-chloro-5-[[(4-ethoxybenzoyl)amino]carbamoyl]-N-methylbenzenesulfonamide
CID 9480366
2-chloro-5-(2-chloroacetyl)-N-(1-phenylethyl)benzenesulfonamide
CID 86735248
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
N-butan-2-yl-4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 42909894
N-[1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 22204767
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 42979612

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate (CID 55598676) is methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate is CCOc1ccc(C(C)NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1.
What is the InChIKey of methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate?
The InChIKey is VAEREBRDBKJPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-4-25-15-8-5-13(6-9-15)12(2)20-26(22,23)17-11-14(18(21)24-3)7-10-16(17)19/h5-12,20H,4H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate?
methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate has a molecular weight of 397.88 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[1-(4-ethoxyphenyl)ethylsulfamoyl]benzoate is sourced from PubChem (CID 55598676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).