(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate

C16H16N2O6S — CID 25354318

IUPAC(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c19-16(24-12-13-6-8-14(9-7-13)18(20)21)10-11-17-25(22,23)15-4-2-1-3-5-15/h1-9,17H,10-12H2
InChIKeySGODGGATQTXESW-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.01
Rot. Bonds8

About (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate

(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate (PubChem CID 25354318) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
PubChem CID25354318
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
SMILESO=C(CCNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S/c19-16(24-12-13-6-8-14(9-7-13)18(20)21)10-11-17-25(22,23)15-4-2-1-3-5-15/h1-9,17H,10-12H2
InChIKeySGODGGATQTXESW-UHFFFAOYSA-N
XLogP2.01
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate (CID 25354318) is (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate is O=C(CCNS(=O)(=O)c1ccccc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate?
The InChIKey is SGODGGATQTXESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c19-16(24-12-13-6-8-14(9-7-13)18(20)21)10-11-17-25(22,23)15-4-2-1-3-5-15/h1-9,17H,10-12H2.
What are the key properties of (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate?
(4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate has a molecular weight of 364.38 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 25354318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).