(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate

C27H29NO6S — CID 2598663

IUPAC(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C27H29NO6S/c1-27(2,3)25(29)19-34-26(30)21-11-8-12-24(17-21)35(31,32)28(18-20-9-6-5-7-10-20)22-13-15-23(33-4)16-14-22/h5-17H,18-19H2,1-4H3
InChIKeyBUUBZRRGHJLWSA-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.86
Rot. Bonds9

About (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate

(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2598663) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2598663
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C27H29NO6S/c1-27(2,3)25(29)19-34-26(30)21-11-8-12-24(17-21)35(31,32)28(18-20-9-6-5-7-10-20)22-13-15-23(33-4)16-14-22/h5-17H,18-19H2,1-4H3
InChIKeyBUUBZRRGHJLWSA-UHFFFAOYSA-N
XLogP4.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598669
(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
(3-methyl-1,2-oxazol-5-yl)methyl 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 24518829
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645
[2-(diethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 40919367
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2574935
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610500
[2-(ethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610488
3-[benzyl(phenyl)sulfamoyl]-N-methoxybenzamide
CID 33098006
[2-oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 2610490
4-amino-N-benzyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 100591331
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate (CID 2598663) is (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OCC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is BUUBZRRGHJLWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-27(2,3)25(29)19-34-26(30)21-11-8-12-24(17-21)35(31,32)28(18-20-9-6-5-7-10-20)22-13-15-23(33-4)16-14-22/h5-17H,18-19H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 495.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2598663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).