4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid

C11H14N2O7S — CID 61244982

IUPAC4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O7S/c1-7-2-3-8(6-10(7)13(17)18)21(19,20)12-9(4-5-14)11(15)16/h2-3,6,9,12,14H,4-5H2,1H3,(H,15,16)
InChIKeyZJSGAYYVAXDRCN-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.02
Rot. Bonds7

About 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid

4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid (PubChem CID 61244982) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
PubChem CID61244982
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O7S/c1-7-2-3-8(6-10(7)13(17)18)21(19,20)12-9(4-5-14)11(15)16/h2-3,6,9,12,14H,4-5H2,1H3,(H,15,16)
InChIKeyZJSGAYYVAXDRCN-UHFFFAOYSA-N
XLogP0.02
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.02
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-[(4-chloro-3-nitrophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824092
(2R)-2-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933822
(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-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
2-cyclopropyl-2-[(4-methyl-3-nitrophenyl)sulfonylamino]acetic acid
CID 62695957
(2S)-4-hydroxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]butanoic acid
CID 107825793
3-hydroxy-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]propanoic acid
CID 43081378
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid (CID 61244982) is 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid is Cc1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid?
The InChIKey is ZJSGAYYVAXDRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-7-2-3-8(6-10(7)13(17)18)21(19,20)12-9(4-5-14)11(15)16/h2-3,6,9,12,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid?
4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid has a molecular weight of 318.31 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 61244982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).