3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

C10H11ClN2O7S — CID 66166271

IUPAC3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1c(Cl)cc(S(=O)(=O)NCC(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O7S/c1-5-7(11)2-6(3-8(5)13(17)18)21(19,20)12-4-9(14)10(15)16/h2-3,9,12,14H,4H2,1H3,(H,15,16)
InChIKeyYTUUPUJAPKQRAE-UHFFFAOYSA-N
MW338.73 g/mol
LogP0.28
Rot. Bonds6

About 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid

3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 66166271) has the molecular formula C10H11ClN2O7S and a molecular weight of 338.73 g/mol. Its IUPAC name is 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID66166271
Molecular FormulaC10H11ClN2O7S
Molecular Weight338.73 g/mol
Exact Mass338.00
IUPAC Name3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1c(Cl)cc(S(=O)(=O)NCC(O)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O7S/c1-5-7(11)2-6(3-8(5)13(17)18)21(19,20)12-4-9(14)10(15)16/h2-3,9,12,14H,4H2,1H3,(H,15,16)
InChIKeyYTUUPUJAPKQRAE-UHFFFAOYSA-N
XLogP0.28
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 50.28
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

3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-ethylacetamide
CID 8800472
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-N-propylacetamide
CID 8799951
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 66166271) is 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is Cc1c(Cl)cc(S(=O)(=O)NCC(O)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is YTUUPUJAPKQRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O7S/c1-5-7(11)2-6(3-8(5)13(17)18)21(19,20)12-4-9(14)10(15)16/h2-3,9,12,14H,4H2,1H3,(H,15,16).
What are the key properties of 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 338.73 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66166271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).