(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

C16H15FN2O6S — CID 8849359

IUPAC(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN2O6S/c1-11(18-26(23,24)15-5-3-2-4-14(15)17)16(20)25-10-12-6-8-13(9-7-12)19(21)22/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyCQBNXPUPZLXDER-NSHDSACASA-N
MW382.37 g/mol
LogP2.14
Rot. Bonds7

About (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate

(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 8849359) has the molecular formula C16H15FN2O6S and a molecular weight of 382.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID8849359
Molecular FormulaC16H15FN2O6S
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Name(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15FN2O6S/c1-11(18-26(23,24)15-5-3-2-4-14(15)17)16(20)25-10-12-6-8-13(9-7-12)19(21)22/h2-9,11,18H,10H2,1H3/t11-/m0/s1
InChIKeyCQBNXPUPZLXDER-NSHDSACASA-N
XLogP2.14
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.14
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 (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate (CID 8849359) is (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is CQBNXPUPZLXDER-NSHDSACASA-N. The full InChI is InChI=1S/C16H15FN2O6S/c1-11(18-26(23,24)15-5-3-2-4-14(15)17)16(20)25-10-12-6-8-13(9-7-12)19(21)22/h2-9,11,18H,10H2,1H3/t11-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate?
(4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 382.37 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8849359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).