methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate

C12H16N2O6S — CID 61072138

IUPACmethyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-3-7-13(9-12(15)20-2)21(18,19)11-6-4-5-10(8-11)14(16)17/h4-6,8H,3,7,9H2,1-2H3
InChIKeyGBSSGLYAURCRFW-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.17
Rot. Bonds7

About methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate

methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate (PubChem CID 61072138) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
PubChem CID61072138
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-3-7-13(9-12(15)20-2)21(18,19)11-6-4-5-10(8-11)14(16)17/h4-6,8H,3,7,9H2,1-2H3
InChIKeyGBSSGLYAURCRFW-UHFFFAOYSA-N
XLogP1.17
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
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

methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
3-nitro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 78970246
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 18678869
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
methyl 2-[ethyl-(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258786
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate?
The IUPAC name of methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate (CID 61072138) is methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate?
The canonical SMILES for methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate is CCCN(CC(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate?
The InChIKey is GBSSGLYAURCRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-3-7-13(9-12(15)20-2)21(18,19)11-6-4-5-10(8-11)14(16)17/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate?
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate has a molecular weight of 316.34 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate is sourced from PubChem (CID 61072138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).