(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C23H31NO4S — CID 7234574

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc1C
InChIInChI=1S/C23H31NO4S/c1-15-8-9-20(12-16(15)2)29(26,27)24-13-22(25)28-14-21-17(3)10-19(11-18(21)4)23(5,6)7/h8-12,24H,13-14H2,1-7H3
InChIKeySEIYPZIHDIOTBO-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.24
Rot. Bonds6

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234574) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234574
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc1C
InChIInChI=1S/C23H31NO4S/c1-15-8-9-20(12-16(15)2)29(26,27)24-13-22(25)28-14-21-17(3)10-19(11-18(21)4)23(5,6)7/h8-12,24H,13-14H2,1-7H3
InChIKeySEIYPZIHDIOTBO-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2-oxobutyl) 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234571
(4,5-dimethoxy-2-methylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234559
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234504
propan-2-yl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43010505
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569957
2-[2-[(3,4-dimethylphenyl)sulfonylamino]acetyl]oxyethyl benzoate
CID 42977014
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570278
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570249
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570005
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
(2,6-dichlorophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234432

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234574) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2c(C)cc(C(C)(C)C)cc2C)cc1C.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is SEIYPZIHDIOTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-15-8-9-20(12-16(15)2)29(26,27)24-13-22(25)28-14-21-17(3)10-19(11-18(21)4)23(5,6)7/h8-12,24H,13-14H2,1-7H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 417.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).