[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate

C18H19NO5S — CID 31804832

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-11-4-6-14(7-5-11)16(20)10-24-18(21)15-8-12(2)13(3)17(9-15)25(19,22)23/h4-9H,10H2,1-3H3,(H2,19,22,23)
InChIKeyBUCDMPXZTLBMCR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.30
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate

[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 31804832) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID31804832
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H19NO5S/c1-11-4-6-14(7-5-11)16(20)10-24-18(21)15-8-12(2)13(3)17(9-15)25(19,22)23/h4-9H,10H2,1-3H3,(H2,19,22,23)
InChIKeyBUCDMPXZTLBMCR-UHFFFAOYSA-N
XLogP2.30
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 31689453
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 27011600
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
2-methylpropyl 4-methyl-3-sulfamoylbenzoate
CID 60730483
ethyl 3,5-dimethyl-4-[2-(4-methyl-3-sulfamoylbenzoyl)oxyacetyl]-1H-pyrrole-2-carboxylate
CID 42146532
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55367214
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 31804832) is [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1ccc(C(=O)COC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is BUCDMPXZTLBMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-11-4-6-14(7-5-11)16(20)10-24-18(21)15-8-12(2)13(3)17(9-15)25(19,22)23/h4-9H,10H2,1-3H3,(H2,19,22,23).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate?
[2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 31804832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).