tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate

C15H20N2O7S — CID 156825304

IUPACtert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7S/c1-15(2,3)24-14(19)16-8-9-25(22,23)10-13(18)11-4-6-12(7-5-11)17(20)21/h4-7H,8-10H2,1-3H3,(H,16,19)
InChIKeyFWAQDDLGIZWZBX-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.72
Rot. Bonds7

About tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate

tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate (PubChem CID 156825304) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
PubChem CID156825304
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Nametert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7S/c1-15(2,3)24-14(19)16-8-9-25(22,23)10-13(18)11-4-6-12(7-5-11)17(20)21/h4-7H,8-10H2,1-3H3,(H,16,19)
InChIKeyFWAQDDLGIZWZBX-UHFFFAOYSA-N
XLogP1.72
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate (CID 156825304) is tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate is CC(C)(C)OC(=O)NCCS(=O)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate?
The InChIKey is FWAQDDLGIZWZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-15(2,3)24-14(19)16-8-9-25(22,23)10-13(18)11-4-6-12(7-5-11)17(20)21/h4-7H,8-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate?
tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate has a molecular weight of 372.40 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate is sourced from PubChem (CID 156825304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).