[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

C18H18ClNO5S — CID 55367214

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C18H18ClNO5S/c1-10-8-14(9-16(11(10)2)26(20,23)24)18(22)25-12(3)17(21)13-4-6-15(19)7-5-13/h4-9,12H,1-3H3,(H2,20,23,24)
InChIKeySENIIQQUBYHAPZ-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.03
Rot. Bonds5

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 55367214) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID55367214
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C18H18ClNO5S/c1-10-8-14(9-16(11(10)2)26(20,23)24)18(22)25-12(3)17(21)13-4-6-15(19)7-5-13/h4-9,12H,1-3H3,(H2,20,23,24)
InChIKeySENIIQQUBYHAPZ-UHFFFAOYSA-N
XLogP3.03
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate with MolForge

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55423707
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16560169
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
ethyl 5-[2-(4-chloro-3-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16537974
(2-amino-2-oxo-1-phenylethyl) 3,4-dimethyl-5-sulfamoylbenzoate
CID 55492653
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911249
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 42923501
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812224
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993927
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46814646
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 55367214) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is SENIIQQUBYHAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-10-8-14(9-16(11(10)2)26(20,23)24)18(22)25-12(3)17(21)13-4-6-15(19)7-5-13/h4-9,12H,1-3H3,(H2,20,23,24).
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55367214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).