[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C21H26N2O5S — CID 2602460

IUPAC[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)17-8-6-7-9-18(17)22-19(24)14-28-20(25)15-10-12-16(13-11-15)29(26,27)23(4)5/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeyFZGJVQIJZLZEAP-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.03
Rot. Bonds6

About [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2602460) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID2602460
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)17-8-6-7-9-18(17)22-19(24)14-28-20(25)15-10-12-16(13-11-15)29(26,27)23(4)5/h6-13H,14H2,1-5H3,(H,22,24)
InChIKeyFZGJVQIJZLZEAP-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448392
methyl 2-[[2-[4-(dimethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 2603679
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603661
[2-(tert-butylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433856
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603676
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-(2-methoxyanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943438
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
2-(2-tert-butylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 17050654

Frequently Asked Questions

What is the IUPAC name of [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 2602460) is [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is FZGJVQIJZLZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)17-8-6-7-9-18(17)22-19(24)14-28-20(25)15-10-12-16(13-11-15)29(26,27)23(4)5/h6-13H,14H2,1-5H3,(H,22,24).
What are the key properties of [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-tert-butylanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).