tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate

C18H28N2O7S — CID 24814471

IUPACtert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)NCC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O7S/c1-17(2,3)26-15(21)19-12-14(20(23)16(22)27-18(4,5)6)28(24,25)13-10-8-7-9-11-13/h7-11,14,23H,12H2,1-6H3,(H,19,21)
InChIKeyVUHBQLYSHZCCGW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate

tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate (PubChem CID 24814471) has the molecular formula C18H28N2O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate
PubChem CID24814471
Molecular FormulaC18H28N2O7S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Nametert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate
SMILESCC(C)(C)OC(=O)NCC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28N2O7S/c1-17(2,3)26-15(21)19-12-14(20(23)16(22)27-18(4,5)6)28(24,25)13-10-8-7-9-11-13/h7-11,14,23H,12H2,1-6H3,(H,19,21)
InChIKeyVUHBQLYSHZCCGW-UHFFFAOYSA-N
XLogP2.94
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate (CID 24814471) is tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate is CC(C)(C)OC(=O)NCC(N(O)C(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate?
The InChIKey is VUHBQLYSHZCCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O7S/c1-17(2,3)26-15(21)19-12-14(20(23)16(22)27-18(4,5)6)28(24,25)13-10-8-7-9-11-13/h7-11,14,23H,12H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate?
tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate has a molecular weight of 416.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(benzenesulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-hydroxycarbamate is sourced from PubChem (CID 24814471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).