2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate

C12H16N2O6S — CID 142673655

IUPAC2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
SMILESCC(=O)OCCNCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-10(15)20-8-6-13-7-9-21(18,19)12-5-3-2-4-11(12)14(16)17/h2-5,13H,6-9H2,1H3
InChIKeyKVTMSEOUNMVGNA-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.52
Rot. Bonds8

About 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate

2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate (PubChem CID 142673655) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate.

Molecular Properties

Compound Name2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
PubChem CID142673655
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
SMILESCC(=O)OCCNCCS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-10(15)20-8-6-13-7-9-21(18,19)12-5-3-2-4-11(12)14(16)17/h2-5,13H,6-9H2,1H3
InChIKeyKVTMSEOUNMVGNA-UHFFFAOYSA-N
XLogP0.52
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
6-(2-nitrophenyl)sulfonylhexan-3-one
CID 106808564
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
6-(2-nitrophenyl)sulfonylhexan-3-amine
CID 106807781
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
CID 102195203
2-[(3-acetyloxy-2-oxopropyl)-(2-nitrophenyl)sulfonylamino]acetic acid
CID 141032806
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
methyl (E)-3-[(2-nitrophenyl)sulfonylamino]but-2-enoate
CID 177472836
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfonylacetate
CID 3421449

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate?
The IUPAC name of 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate (CID 142673655) is 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate.
What is the SMILES notation for 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate?
The canonical SMILES for 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate is CC(=O)OCCNCCS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate?
The InChIKey is KVTMSEOUNMVGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-10(15)20-8-6-13-7-9-21(18,19)12-5-3-2-4-11(12)14(16)17/h2-5,13H,6-9H2,1H3.
What are the key properties of 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate?
2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate has a molecular weight of 316.33 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate is sourced from PubChem (CID 142673655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).