[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

C22H25NO6S — CID 42983105

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1C
InChIInChI=1S/C22H25NO6S/c1-15-5-6-18(12-16(15)2)21(24)14-29-22(25)17-7-9-20(10-8-17)30(26,27)23-13-19-4-3-11-28-19/h5-10,12,19,23H,3-4,11,13-14H2,1-2H3
InChIKeySIJLPXXTUFJBGP-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.80
Rot. Bonds8

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 42983105) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID42983105
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1C
InChIInChI=1S/C22H25NO6S/c1-15-5-6-18(12-16(15)2)21(24)14-29-22(25)17-7-9-20(10-8-17)30(26,27)23-13-19-4-3-11-28-19/h5-10,12,19,23H,3-4,11,13-14H2,1-2H3
InChIKeySIJLPXXTUFJBGP-UHFFFAOYSA-N
XLogP2.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
[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
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-(ethylsulfamoyl)benzoate
CID 7828186
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
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-amino-2-oxoethyl) 3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976955

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 42983105) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is SIJLPXXTUFJBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15-5-6-18(12-16(15)2)21(24)14-29-22(25)17-7-9-20(10-8-17)30(26,27)23-13-19-4-3-11-28-19/h5-10,12,19,23H,3-4,11,13-14H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 431.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 42983105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).