ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate

C15H20N2O7S — CID 3250398

IUPACethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7S/c1-5-24-13(18)9-25(22,23)12-7-6-10(8-11(12)17(20)21)14(19)16-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,19)
InChIKeyHTAZNICRBIPJTL-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.46
Rot. Bonds6

About ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate

ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate (PubChem CID 3250398) has the molecular formula C15H20N2O7S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
PubChem CID3250398
Molecular FormulaC15H20N2O7S
Molecular Weight372.40 g/mol
Exact Mass372.10
IUPAC Nameethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7S/c1-5-24-13(18)9-25(22,23)12-7-6-10(8-11(12)17(20)21)14(19)16-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,19)
InChIKeyHTAZNICRBIPJTL-UHFFFAOYSA-N
XLogP1.46
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.46
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

ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfonylacetate
CID 3250626
ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
CID 92695130
ethyl 2-[(3-fluoro-4-nitrobenzoyl)amino]acetate
CID 62680737
ethyl 3-[4-(tert-butylcarbamoyl)anilino]-3-oxopropanoate
CID 17199584
5-(tert-butylcarbamoyl)-2-methyl-3-nitrobenzenesulfonyl chloride
CID 65370833
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfonylacetate
CID 3422672
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
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CID 82164552
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate (CID 3250398) is ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
The InChIKey is HTAZNICRBIPJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7S/c1-5-24-13(18)9-25(22,23)12-7-6-10(8-11(12)17(20)21)14(19)16-15(2,3)4/h6-8H,5,9H2,1-4H3,(H,16,19).
What are the key properties of ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate?
ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate has a molecular weight of 372.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(tert-butylcarbamoyl)-2-nitrophenyl]sulfonylacetate is sourced from PubChem (CID 3250398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).