[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C14H16ClNO7S — CID 8722309

IUPAC[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)O[C@H]2C[C@@H](C)OC2=O)ccc1Cl
InChIInChI=1S/C14H16ClNO7S/c1-8-6-11(14(18)22-8)23-13(17)9-4-5-10(15)12(7-9)24(19,20)16(2)21-3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyBJVWXXBLLGVQED-KCJUWKMLSA-N
MW377.80 g/mol
LogP1.38
Rot. Bonds5

About [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8722309) has the molecular formula C14H16ClNO7S and a molecular weight of 377.80 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8722309
Molecular FormulaC14H16ClNO7S
Molecular Weight377.80 g/mol
Exact Mass377.03
IUPAC Name[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)O[C@H]2C[C@@H](C)OC2=O)ccc1Cl
InChIInChI=1S/C14H16ClNO7S/c1-8-6-11(14(18)22-8)23-13(17)9-4-5-10(15)12(7-9)24(19,20)16(2)21-3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m1/s1
InChIKeyBJVWXXBLLGVQED-KCJUWKMLSA-N
XLogP1.38
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 9453024
[(3S,5S)-5-methyl-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 39964299
2-chloro-5-(3,5-dimethylpiperidine-1-carbonyl)-N-methoxy-N-methylbenzenesulfonamide
CID 51204778
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192033
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
4-chloro-N-cyclooctyl-3-[methoxy(methyl)sulfamoyl]benzamide
CID 26244416
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722300
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1H-indazole-6-carboxylate
CID 51930960
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8722309) is [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)O[C@H]2C[C@@H](C)OC2=O)ccc1Cl.
What is the InChIKey of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is BJVWXXBLLGVQED-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H16ClNO7S/c1-8-6-11(14(18)22-8)23-13(17)9-4-5-10(15)12(7-9)24(19,20)16(2)21-3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 377.80 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8722309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).