benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate

C20H18ClNO5S — CID 58344447

IUPACbenzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCc2ccccc2)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C20H18ClNO5S/c21-18-11-15(8-9-16-7-4-10-26-16)17(12-19(18)28(22,24)25)20(23)27-13-14-5-2-1-3-6-14/h1-7,10-12H,8-9,13H2,(H2,22,24,25)
InChIKeyVMQDFIATUVYLRL-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.72
Rot. Bonds7

About benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate

benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate (PubChem CID 58344447) has the molecular formula C20H18ClNO5S and a molecular weight of 419.89 g/mol. Its IUPAC name is benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namebenzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
PubChem CID58344447
Molecular FormulaC20H18ClNO5S
Molecular Weight419.89 g/mol
Exact Mass419.06
IUPAC Namebenzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCc2ccccc2)c(CCc2ccco2)cc1Cl
InChIInChI=1S/C20H18ClNO5S/c21-18-11-15(8-9-16-7-4-10-26-16)17(12-19(18)28(22,24)25)20(23)27-13-14-5-2-1-3-6-14/h1-7,10-12H,8-9,13H2,(H2,22,24,25)
InChIKeyVMQDFIATUVYLRL-UHFFFAOYSA-N
XLogP3.72
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

fluoromethyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate
CID 158900963
4-chloro-N,N-diethyl-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzamide
CID 58033695
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(methylsulfamoyl)benzoic acid
CID 162250451
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
CID 68522905
CID 68522905
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
benzyl 2-(furan-2-yl)acetate
CID 11447250
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
4-chloro-2-[2-(furan-2-yl)ethyl]-5-(phenylcarbamoyl)benzoic acid
CID 167593834
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
sodium 4-chloro-2-[2-(furan-2-yl)ethylamino]-5-sulfamoylbenzenesulfonate
CID 23683943

Frequently Asked Questions

What is the IUPAC name of benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate?
The IUPAC name of benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate (CID 58344447) is benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate.
What is the SMILES notation for benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate?
The canonical SMILES for benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCc2ccccc2)c(CCc2ccco2)cc1Cl.
What is the InChIKey of benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate?
The InChIKey is VMQDFIATUVYLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO5S/c21-18-11-15(8-9-16-7-4-10-26-16)17(12-19(18)28(22,24)25)20(23)27-13-14-5-2-1-3-6-14/h1-7,10-12H,8-9,13H2,(H2,22,24,25).
What are the key properties of benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate?
benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate has a molecular weight of 419.89 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-chloro-2-[2-(furan-2-yl)ethyl]-5-sulfamoylbenzoate is sourced from PubChem (CID 58344447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).