(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid

C13H16ClNO6S — CID 166242169

IUPAC(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H]2CCO[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO6S/c1-7-5-10(20-2)8(14)6-11(7)22(18,19)15-9-3-4-21-12(9)13(16)17/h5-6,9,12,15H,3-4H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyMKKSCZQFRSSJJL-SKDRFNHKSA-N
MW349.79 g/mol
LogP1.18
Rot. Bonds5

About (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid

(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid (PubChem CID 166242169) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid
PubChem CID166242169
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N[C@@H]2CCO[C@@H]2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO6S/c1-7-5-10(20-2)8(14)6-11(7)22(18,19)15-9-3-4-21-12(9)13(16)17/h5-6,9,12,15H,3-4H2,1-2H3,(H,16,17)/t9-,12+/m1/s1
InChIKeyMKKSCZQFRSSJJL-SKDRFNHKSA-N
XLogP1.18
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R)-3-[(4-chloro-3-methoxybenzoyl)amino]oxolane-2-carboxylic acid
CID 138057901
5-chloro-4-methoxy-2-methyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120707594
2-[(3S,4R)-4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91788215
N-tert-butyl-5-chloro-4-methoxy-2-methylbenzenesulfonamide
CID 110757953
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 125054327
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 91948739
2,5-dichloro-4-methoxy-N-[(3R,4S)-3-methylpiperidin-4-yl]benzenesulfonamide
CID 129467888
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
4,5-dichloro-2-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 39116281
N-cyclohexyl-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 47314932
2,5-dichloro-4-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724939

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid (CID 166242169) is (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid is COc1cc(C)c(S(=O)(=O)N[C@@H]2CCO[C@@H]2C(=O)O)cc1Cl.
What is the InChIKey of (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid?
The InChIKey is MKKSCZQFRSSJJL-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-7-5-10(20-2)8(14)6-11(7)22(18,19)15-9-3-4-21-12(9)13(16)17/h5-6,9,12,15H,3-4H2,1-2H3,(H,16,17)/t9-,12+/m1/s1.
What are the key properties of (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid?
(2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid has a molecular weight of 349.79 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]oxolane-2-carboxylic acid is sourced from PubChem (CID 166242169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).