methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

C13H16ClNO5S — CID 94812443

IUPACmethyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C13H16ClNO5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-8-10-3-2-6-20-10/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyWDBDSQVYOHECEN-JTQLQIEISA-N
MW333.79 g/mol
LogP1.58
Rot. Bonds5

About methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (PubChem CID 94812443) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
PubChem CID94812443
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Namemethyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C13H16ClNO5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-8-10-3-2-6-20-10/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1
InChIKeyWDBDSQVYOHECEN-JTQLQIEISA-N
XLogP1.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
4-bromo-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42999359
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
CID 94812176
2,3-dichloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 900517
4-bromo-2-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406363
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
5-chloro-2-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110759337

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (CID 94812443) is methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The InChIKey is WDBDSQVYOHECEN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-19-13(16)9-4-5-12(11(14)7-9)21(17,18)15-8-10-3-2-6-20-10/h4-5,7,10,15H,2-3,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate has a molecular weight of 333.79 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 94812443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).