N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide

C12H14N2O6S — CID 7079987

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O6S/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-3-1-10(2-4-11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m0/s1
InChIKeyNJSTXRVJFPFPGA-VIFPVBQESA-N
MW314.32 g/mol
LogP0.28
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 7079987) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID7079987
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H14N2O6S/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-3-1-10(2-4-11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m0/s1
InChIKeyNJSTXRVJFPFPGA-VIFPVBQESA-N
XLogP0.28
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
N-(3,3-dimethylcyclopentyl)-2-(4-nitrophenoxy)acetamide
CID 115880765

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide (CID 7079987) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is NJSTXRVJFPFPGA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O6S/c15-12(13-9-5-6-21(18,19)8-9)7-20-11-3-1-10(2-4-11)14(16)17/h1-4,9H,5-8H2,(H,13,15)/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 314.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 7079987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).