[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate

C21H26N2O5S — CID 108570455

IUPAC[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(24)28-18-7-5-6-16(14-18)20(25)22-12-13-23-29(26,27)19-10-8-17(9-11-19)21(2,3)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,25)
InChIKeyVVGCZAVEQFAGQA-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.62
Rot. Bonds7

About [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate

[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108570455) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate
PubChem CID108570455
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(24)28-18-7-5-6-16(14-18)20(25)22-12-13-23-29(26,27)19-10-8-17(9-11-19)21(2,3)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,25)
InChIKeyVVGCZAVEQFAGQA-UHFFFAOYSA-N
XLogP2.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-tert-butylphenyl)sulfonylamino]ethyl]-3,5-dimethoxybenzamide
CID 108571354
[3-[2-(ethylsulfonylamino)ethylcarbamoyl]phenyl] acetate
CID 108570460
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
N-[2-[2-[(4-tert-butylphenyl)sulfonylamino]ethylamino]-2-oxoethyl]benzamide
CID 108571276
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
[3-[2-[(3,4,5-triethoxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926915
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]-3-fluorobenzamide
CID 108574692
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926995
N-[2-(benzenesulfonamido)ethyl]-3,5-dimethoxybenzamide
CID 108571361

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate (CID 108570455) is [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is VVGCZAVEQFAGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(24)28-18-7-5-6-16(14-18)20(25)22-12-13-23-29(26,27)19-10-8-17(9-11-19)21(2,3)4/h5-11,14,23H,12-13H2,1-4H3,(H,22,25).
What are the key properties of [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 418.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(4-tert-butylphenyl)sulfonylamino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108570455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).