[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

C21H24ClNO6S — CID 46814646

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H24ClNO6S/c1-13(19(24)14-6-9-16(22)10-7-14)29-20(25)15-8-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h6-13,23H,1-5H3
InChIKeyKPCVWMWPDOCKNZ-UHFFFAOYSA-N
MW453.94 g/mol
LogP3.85
Rot. Bonds7

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (PubChem CID 46814646) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
PubChem CID46814646
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H24ClNO6S/c1-13(19(24)14-6-9-16(22)10-7-14)29-20(25)15-8-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h6-13,23H,1-5H3
InChIKeyKPCVWMWPDOCKNZ-UHFFFAOYSA-N
XLogP3.85
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46685651
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46811348
(2-oxo-2-propan-2-yloxyethyl) 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 46544375
3-(tert-butylsulfamoyl)-N-[1-(3-chlorophenyl)ethyl]-4-methoxybenzamide
CID 43003256
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 30977305
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975428
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975429
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[(2,5-dichlorophenyl)sulfamoyl]-4-methoxybenzoate
CID 2481604
3-(tert-butylsulfamoyl)-N-(3-chlorophenyl)-4-methoxybenzamide
CID 26578598
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55367214
5-[[(4-chlorobenzoyl)amino]carbamoyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 35158676

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate (CID 46814646) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
The InChIKey is KPCVWMWPDOCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-13(19(24)14-6-9-16(22)10-7-14)29-20(25)15-8-11-17(28-5)18(12-15)30(26,27)23-21(2,3)4/h6-13,23H,1-5H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate has a molecular weight of 453.94 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-methoxybenzoate is sourced from PubChem (CID 46814646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).