methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate

C14H18ClNO5S — CID 94812176

IUPACmethyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)[C@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-9(12-4-3-7-21-12)16-22(18,19)13-6-5-10(8-11(13)15)14(17)20-2/h5-6,8-9,12,16H,3-4,7H2,1-2H3/t9-,12-/m1/s1
InChIKeyCCLVVSZEAAMOKV-BXKDBHETSA-N
MW347.82 g/mol
LogP1.97
Rot. Bonds5

About methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate

methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate (PubChem CID 94812176) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
PubChem CID94812176
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Namemethyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)[C@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C14H18ClNO5S/c1-9(12-4-3-7-21-12)16-22(18,19)13-6-5-10(8-11(13)15)14(17)20-2/h5-6,8-9,12,16H,3-4,7H2,1-2H3/t9-,12-/m1/s1
InChIKeyCCLVVSZEAAMOKV-BXKDBHETSA-N
XLogP1.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
3-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 43533875
methyl 3-chloro-4-(oxan-3-ylmethylsulfamoyl)benzoate
CID 51107342
4-chloro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 6465192
2-hydroxy-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 81241326
4,5-dimethoxy-2-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
CID 35611524
3-[1-(oxolan-2-yl)ethylsulfamoyl]benzenesulfonyl chloride
CID 43533925
methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
CID 119983276
3-amino-4-bromo-5-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 103077280
3-chloro-4-iodo-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103735000
5-bromo-4-[1-(oxolan-2-yl)ethylsulfamoyl]furan-2-carboxylic acid
CID 62829523

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate (CID 94812176) is methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N[C@H](C)[C@H]2CCCO2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate?
The InChIKey is CCLVVSZEAAMOKV-BXKDBHETSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-9(12-4-3-7-21-12)16-22(18,19)13-6-5-10(8-11(13)15)14(17)20-2/h5-6,8-9,12,16H,3-4,7H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate?
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate has a molecular weight of 347.82 g/mol, XLogP of 1.97, 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-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 94812176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).