ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate

C13H19N3O6S — CID 174467976

IUPACethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(NS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(17)10(2)14-9-12(16(18)19)15-23(20,21)11-7-5-4-6-8-11/h4-8,10,12,14-15H,3,9H2,1-2H3
InChIKeyVVAWAYZLIMKAOX-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.11
Rot. Bonds9

About ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate

ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate (PubChem CID 174467976) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate
PubChem CID174467976
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(NS(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(17)10(2)14-9-12(16(18)19)15-23(20,21)11-7-5-4-6-8-11/h4-8,10,12,14-15H,3,9H2,1-2H3
InChIKeyVVAWAYZLIMKAOX-UHFFFAOYSA-N
XLogP0.11
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 4-(3-methylbutan-2-ylsulfamoyl)benzoate
CID 51169036
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
ethyl 2-(benzylsulfonylamino)propanoate
CID 61235781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate (CID 174467976) is ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate is CCOC(=O)C(C)NCC(NS(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate?
The InChIKey is VVAWAYZLIMKAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-3-22-13(17)10(2)14-9-12(16(18)19)15-23(20,21)11-7-5-4-6-8-11/h4-8,10,12,14-15H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate?
ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate has a molecular weight of 345.38 g/mol, XLogP of 0.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(benzenesulfonamido)-2-nitroethyl]amino]propanoate is sourced from PubChem (CID 174467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).