3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

C11H14N2O7S — CID 66166900

IUPAC3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(O)C(=O)O)cc1C
InChIInChI=1S/C11H14N2O7S/c1-6-3-8(13(17)18)10(4-7(6)2)21(19,20)12-5-9(14)11(15)16/h3-4,9,12,14H,5H2,1-2H3,(H,15,16)
InChIKeyOXHXVBLVPDWVHE-UHFFFAOYSA-N
MW318.31 g/mol
LogP-0.06
Rot. Bonds6

About 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 66166900) has the molecular formula C11H14N2O7S and a molecular weight of 318.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID66166900
Molecular FormulaC11H14N2O7S
Molecular Weight318.31 g/mol
Exact Mass318.05
IUPAC Name3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(O)C(=O)O)cc1C
InChIInChI=1S/C11H14N2O7S/c1-6-3-8(13(17)18)10(4-7(6)2)21(19,20)12-5-9(14)11(15)16/h3-4,9,12,14H,5H2,1-2H3,(H,15,16)
InChIKeyOXHXVBLVPDWVHE-UHFFFAOYSA-N
XLogP-0.06
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-0.06
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

2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165436
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62498938
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 104873357
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 66166900) is 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCC(O)C(=O)O)cc1C.
What is the InChIKey of 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is OXHXVBLVPDWVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O7S/c1-6-3-8(13(17)18)10(4-7(6)2)21(19,20)12-5-9(14)11(15)16/h3-4,9,12,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 318.31 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66166900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).