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

C14H16ClNO6S — CID 9453024

IUPAC[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C(=O)O1
InChIInChI=1S/C14H16ClNO6S/c1-8-6-11(14(18)21-8)22-13(17)9-4-5-10(15)12(7-9)23(19,20)16(2)3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m0/s1
InChIKeyTVAITNYHYTVWEX-GZMMTYOYSA-N
MW361.80 g/mol
LogP1.45
Rot. Bonds4

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

[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (PubChem CID 9453024) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
PubChem CID9453024
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Name[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
SMILESC[C@H]1C[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C(=O)O1
InChIInChI=1S/C14H16ClNO6S/c1-8-6-11(14(18)21-8)22-13(17)9-4-5-10(15)12(7-9)23(19,20)16(2)3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m0/s1
InChIKeyTVAITNYHYTVWEX-GZMMTYOYSA-N
XLogP1.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722309
[(3S,5S)-5-methyl-2-oxooxolan-3-yl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 39964299
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1H-indazole-6-carboxylate
CID 51930960
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
CID 124866778
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
4-chloro-3-(dimethylsulfamoyl)-N-(4-methylcyclohexyl)benzamide
CID 43000186
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 124859965
5-(azepane-1-carbonyl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 26500757
[(3S)-2-oxooxolan-3-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2120682
oxolan-3-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65374535
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate (CID 9453024) is [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is C[C@H]1C[C@@H](OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C(=O)O1.
What is the InChIKey of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
The InChIKey is TVAITNYHYTVWEX-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-8-6-11(14(18)21-8)22-13(17)9-4-5-10(15)12(7-9)23(19,20)16(2)3/h4-5,7-8,11H,6H2,1-3H3/t8-,11+/m0/s1.
What are the key properties of [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate?
[(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate has a molecular weight of 361.80 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 9453024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).