(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid

C10H11FN2O7S — CID 104935102

IUPAC(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O7S/c11-6-2-1-3-8(9(6)13(17)18)21(19,20)12-7(4-5-14)10(15)16/h1-3,7,12,14H,4-5H2,(H,15,16)/t7-/m0/s1
InChIKeyXXBWMWYYUIHNFQ-ZETCQYMHSA-N
MW322.27 g/mol
LogP-0.15
Rot. Bonds7

About (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid

(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 104935102) has the molecular formula C10H11FN2O7S and a molecular weight of 322.27 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID104935102
Molecular FormulaC10H11FN2O7S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESO=C(O)[C@H](CCO)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H11FN2O7S/c11-6-2-1-3-8(9(6)13(17)18)21(19,20)12-7(4-5-14)10(15)16/h1-3,7,12,14H,4-5H2,(H,15,16)/t7-/m0/s1
InChIKeyXXBWMWYYUIHNFQ-ZETCQYMHSA-N
XLogP-0.15
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
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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Related Compounds

(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824112
(2S)-2-[(2,6-difluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935044
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
(2S)-2-[(2-bromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104935022
3-fluoro-N-(1-methylsulfonylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115770384
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
(2S)-2-[(2-nitrophenyl)sulfonylamino]butanedioic acid
CID 53474586
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
(2R)-2-[(2-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751484
(2R)-4-hydroxy-2-[(6-nitro-3-pyridinyl)sulfonylamino]butanoic acid
CID 107824077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 104935102) is (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid is O=C(O)[C@H](CCO)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is XXBWMWYYUIHNFQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11FN2O7S/c11-6-2-1-3-8(9(6)13(17)18)21(19,20)12-7(4-5-14)10(15)16/h1-3,7,12,14H,4-5H2,(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid?
(2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 322.27 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-2-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 104935102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).