[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C21H23NO6S — CID 42983106

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-15-4-6-16(7-5-15)20(23)14-28-21(24)17-8-10-19(11-9-17)29(25,26)22-13-18-3-2-12-27-18/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeyRXGFICZKPNLNSL-UHFFFAOYSA-N
MW417.48 g/mol
LogP2.49
Rot. Bonds8

About [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42983106) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42983106
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-15-4-6-16(7-5-15)20(23)14-28-21(24)17-8-10-19(11-9-17)29(25,26)22-13-18-3-2-12-27-18/h4-11,18,22H,2-3,12-14H2,1H3
InChIKeyRXGFICZKPNLNSL-UHFFFAOYSA-N
XLogP2.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983105
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988389
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988399
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
[2-(4-methylphenyl)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 55380270
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
2-(4-methylphenoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 17105820
(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976761

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42983106) is [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is RXGFICZKPNLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-15-4-6-16(7-5-15)20(23)14-28-21(24)17-8-10-19(11-9-17)29(25,26)22-13-18-3-2-12-27-18/h4-11,18,22H,2-3,12-14H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 417.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42983106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).