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

C17H17N3O7S — CID 4032410

IUPAC(3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)15-7-2-1-3-8-15)18-11-17(22)27-12-13-5-4-6-14(9-13)20(23)24/h1-9,19H,10-12H2,(H,18,21)
InChIKeyMSJBMCHZINPCRQ-UHFFFAOYSA-N
MW407.40 g/mol
LogP0.73
Rot. Bonds9

About (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate

(3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate (PubChem CID 4032410) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
PubChem CID4032410
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name(3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
SMILESO=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)15-7-2-1-3-8-15)18-11-17(22)27-12-13-5-4-6-14(9-13)20(23)24/h1-9,19H,10-12H2,(H,18,21)
InChIKeyMSJBMCHZINPCRQ-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 (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate (CID 4032410) is (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate is O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
The InChIKey is MSJBMCHZINPCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c21-16(10-19-28(25,26)15-7-2-1-3-8-15)18-11-17(22)27-12-13-5-4-6-14(9-13)20(23)24/h1-9,19H,10-12H2,(H,18,21).
What are the key properties of (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate?
(3-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 (3-nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate is sourced from PubChem (CID 4032410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).