3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid

C15H13FN2O6S — CID 4080139

IUPAC3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)
InChIKeyXVIDRCMANCLZMU-UHFFFAOYSA-N
MW368.34 g/mol
LogP2.23
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid

3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 4080139) has the molecular formula C15H13FN2O6S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID4080139
Molecular FormulaC15H13FN2O6S
Molecular Weight368.34 g/mol
Exact Mass368.05
IUPAC Name3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20)
InChIKeyXVIDRCMANCLZMU-UHFFFAOYSA-N
XLogP2.23
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-Aminobenzene-1-sulfonyl)phenylalanine
CID 3112772
3-[(Mesitylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3477351
(s)-(4-Nitro-benzenesulfonylamino)-phenyl-acetic acid
CID 362697
6-{[(4-Nitrophenyl)sulfonyl]amino}hexanoic acid
CID 1572059
(4-Benzyloxycarbonylamino-benzenesulfonylamino)-acetic acid
CID 44287705
3-[(Benzylsulfonyl)amino]-3-(3-nitrophenyl)propanoic acid
CID 3403075
3-{[(3-Nitrophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2862632
N-(4-Nitrophenylsulfonyl)-L-phenylalanine
CID 7019161
(2R)-[(4-Nitrobenzene-1-sulfonyl)amino](phenyl)acetic acid
CID 362696
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
3-(4-Fluorophenyl)-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 16001643
2-((4-Nitrophenyl)sulfonamido)-2-phenylacetic acid
CID 500046

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid (CID 4080139) is 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is XVIDRCMANCLZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O6S/c16-11-3-1-10(2-4-11)14(9-15(19)20)17-25(23,24)13-7-5-12(6-8-13)18(21)22/h1-8,14,17H,9H2,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid?
3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 368.34 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 4080139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).