methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate

C14H16ClN3O5S — CID 69033386

IUPACmethyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H16ClN3O5S/c1-8-11(4-3-9(6-16)13(8)15)17-24(21,22)18-7-10(19)5-12(18)14(20)23-2/h3-4,10,12,17,19H,5,7H2,1-2H3
InChIKeyVHPMOSNDRKFFNS-UHFFFAOYSA-N
MW373.82 g/mol
LogP0.79
Rot. Bonds4

About methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 69033386) has the molecular formula C14H16ClN3O5S and a molecular weight of 373.82 g/mol. Its IUPAC name is methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID69033386
Molecular FormulaC14H16ClN3O5S
Molecular Weight373.82 g/mol
Exact Mass373.05
IUPAC Namemethyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H16ClN3O5S/c1-8-11(4-3-9(6-16)13(8)15)17-24(21,22)18-7-10(19)5-12(18)14(20)23-2/h3-4,10,12,17,19H,5,7H2,1-2H3
InChIKeyVHPMOSNDRKFFNS-UHFFFAOYSA-N
XLogP0.79
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 69033385
methyl (2S,4R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 59754306
methyl 1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971447
methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 59754269
(2S,4R)-1-(5-chloro-2-cyanophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 63842309
methyl 1-(4-chloro-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115576360
methyl 1-(cyclopropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 114811635
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
methyl 4-hydroxy-1-propan-2-ylsulfonylpyrrolidine-2-carboxylate
CID 112632626
methyl 1-(5-bromo-2-methylthiophen-3-yl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971433
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 69033386) is methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VHPMOSNDRKFFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O5S/c1-8-11(4-3-9(6-16)13(8)15)17-24(21,22)18-7-10(19)5-12(18)14(20)23-2/h3-4,10,12,17,19H,5,7H2,1-2H3.
What are the key properties of methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 373.82 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69033386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).