[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate

C12H14N2O7S — CID 130408658

IUPAC[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7S/c1-8(15)21-12(2,3)11(16)13-22(19,20)10-6-4-9(5-7-10)14(17)18/h4-7H,1-3H3,(H,13,16)
InChIKeyNVPJKAODAWHLBT-UHFFFAOYSA-N
MW330.32 g/mol
LogP0.74
Rot. Bonds5

About [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate

[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate (PubChem CID 130408658) has the molecular formula C12H14N2O7S and a molecular weight of 330.32 g/mol. Its IUPAC name is [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
PubChem CID130408658
Molecular FormulaC12H14N2O7S
Molecular Weight330.32 g/mol
Exact Mass330.05
IUPAC Name[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O7S/c1-8(15)21-12(2,3)11(16)13-22(19,20)10-6-4-9(5-7-10)14(17)18/h4-7H,1-3H3,(H,13,16)
InChIKeyNVPJKAODAWHLBT-UHFFFAOYSA-N
XLogP0.74
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.74
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

2-methyl-N-(4-nitrophenyl)sulfonyl-2-phenylpropanamide
CID 102037094
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
[2-methyl-1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]sulfonylamino]-1-oxopropan-2-yl] acetate
CID 130408949
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate (CID 130408658) is [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate?
The InChIKey is NVPJKAODAWHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7S/c1-8(15)21-12(2,3)11(16)13-22(19,20)10-6-4-9(5-7-10)14(17)18/h4-7H,1-3H3,(H,13,16).
What are the key properties of [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate?
[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate has a molecular weight of 330.32 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 130408658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).