(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate

C17H17N3O7S — CID 3295656

IUPAC(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)14-7-2-1-3-8-14)18-11-17(22)27-12-13-6-4-5-9-15(13)20(23)24/h1-9,19H,10-12H2,(H,18,21)
InChIKeyDZYHJVZHQVSFIQ-UHFFFAOYSA-N
MW407.40 g/mol
LogP0.73
Rot. Bonds9

About (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate

(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate (PubChem CID 3295656) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
PubChem CID3295656
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)14-7-2-1-3-8-14)18-11-17(22)27-12-13-6-4-5-9-15(13)20(23)24/h1-9,19H,10-12H2,(H,18,21)
InChIKeyDZYHJVZHQVSFIQ-UHFFFAOYSA-N
XLogP0.73
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The IUPAC name of (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate (CID 3295656) is (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate is O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The InChIKey is DZYHJVZHQVSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)14-7-2-1-3-8-14)18-11-17(22)27-12-13-6-4-5-9-15(13)20(23)24/h1-9,19H,10-12H2,(H,18,21).
What are the key properties of (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
(2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate has a molecular weight of 407.40 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate is sourced from PubChem (CID 3295656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).