(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate

C21H23NO6S — CID 7741006

IUPAC(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14(23)15-7-11-18(12-8-15)29(26,27)22-17-9-5-16(6-10-17)20(25)28-13-19(24)21(2,3)4/h5-12,22H,13H2,1-4H3
InChIKeyCPWGKYQVNKITHG-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.46
Rot. Bonds7

About (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate

(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate (PubChem CID 7741006) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
PubChem CID7741006
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
SMILESCC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H23NO6S/c1-14(23)15-7-11-18(12-8-15)29(26,27)22-17-9-5-16(6-10-17)20(25)28-13-19(24)21(2,3)4/h5-12,22H,13H2,1-4H3
InChIKeyCPWGKYQVNKITHG-UHFFFAOYSA-N
XLogP3.46
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741002
[2-(dimethylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7740998
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
CID 25040301
[2-(4-acetylanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2118244
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
propan-2-yl 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7938904
4-acetyl-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 2108389
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895
ethyl 4-[(4-iodophenyl)sulfamoyl]benzoate
CID 26967680
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate (CID 7741006) is (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate is CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate?
The InChIKey is CPWGKYQVNKITHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-14(23)15-7-11-18(12-8-15)29(26,27)22-17-9-5-16(6-10-17)20(25)28-13-19(24)21(2,3)4/h5-12,22H,13H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate?
(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate has a molecular weight of 417.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7741006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).