tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate

C18H27N3O8S — CID 166107049

IUPACtert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC=O)CCOCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O8S/c1-18(2,3)29-17(23)14-20(9-11-22)10-13-28-12-8-19-30(26,27)16-7-5-4-6-15(16)21(24)25/h4-7,11,19H,8-10,12-14H2,1-3H3
InChIKeyJGUOJMNJCXLELR-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.73
Rot. Bonds13

About tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate

tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate (PubChem CID 166107049) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate
PubChem CID166107049
Molecular FormulaC18H27N3O8S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC=O)CCOCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O8S/c1-18(2,3)29-17(23)14-20(9-11-22)10-13-28-12-8-19-30(26,27)16-7-5-4-6-15(16)21(24)25/h4-7,11,19H,8-10,12-14H2,1-3H3
InChIKeyJGUOJMNJCXLELR-UHFFFAOYSA-N
XLogP0.73
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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CID 11091954
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CID 155093770
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2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 90041316
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(2-naphthalen-2-yloxyethyl)-2-nitrobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate (CID 166107049) is tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate is CC(C)(C)OC(=O)CN(CC=O)CCOCCNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate?
The InChIKey is JGUOJMNJCXLELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O8S/c1-18(2,3)29-17(23)14-20(9-11-22)10-13-28-12-8-19-30(26,27)16-7-5-4-6-15(16)21(24)25/h4-7,11,19H,8-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate?
tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate has a molecular weight of 445.49 g/mol, XLogP of 0.73, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[(2-nitrophenyl)sulfonylamino]ethoxy]ethyl-(2-oxoethyl)amino]acetate is sourced from PubChem (CID 166107049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).