(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C20H20N2O5S — CID 46509010

IUPAC(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O5S/c21-12-15-3-5-16(6-4-15)14-27-20(23)17-7-9-19(10-8-17)28(24,25)22-13-18-2-1-11-26-18/h3-10,18,22H,1-2,11,13-14H2
InChIKeyLVYIPSZOBSRARX-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.37
Rot. Bonds7

About (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate

(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 46509010) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID46509010
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C20H20N2O5S/c21-12-15-3-5-16(6-4-15)14-27-20(23)17-7-9-19(10-8-17)28(24,25)22-13-18-2-1-11-26-18/h3-10,18,22H,1-2,11,13-14H2
InChIKeyLVYIPSZOBSRARX-UHFFFAOYSA-N
XLogP2.37
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyano-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 60723752
(4-cyano-4-methylpentyl) 4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 99799010
(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976761
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46528826
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(2-methoxy-5-nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55475808
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 46509010) is (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is N#Cc1ccc(COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is LVYIPSZOBSRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c21-12-15-3-5-16(6-4-15)14-27-20(23)17-7-9-19(10-8-17)28(24,25)22-13-18-2-1-11-26-18/h3-10,18,22H,1-2,11,13-14H2.
What are the key properties of (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
(4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 400.46 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 46509010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).