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

C14H16ClN3O5S — CID 69033385

IUPACmethyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](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/t10-,12?/m0/s1
InChIKeyVHPMOSNDRKFFNS-NUHJPDEHSA-N
MW373.82 g/mol
LogP0.79
Rot. Bonds4

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

methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 69033385) has the molecular formula C14H16ClN3O5S and a molecular weight of 373.82 g/mol. Its IUPAC name is methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID69033385
Molecular FormulaC14H16ClN3O5S
Molecular Weight373.82 g/mol
Exact Mass373.05
IUPAC Namemethyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](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/t10-,12?/m0/s1
InChIKeyVHPMOSNDRKFFNS-NUHJPDEHSA-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

(2S,3R)-1-(3-chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid
CID 44432389
(2S,3R)-1-(3-chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 44432387
(R)-2-(3-chloro-4-cyano-2-methylphenylamino)-4-hydroxybutanoic acid
CID 59193082
(2S,3R)-1-(3-Chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-2-methyl-pyrrolidine-2-carboxylic acid methyl ester
CID 59520073
methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 59520074
(2S,3R)-1-(3-Chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-2-methyl-pyrrolidine-2-carboxylic acid
CID 59520077
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59520078
(2S,4S)-1-(3-Chloro-4-cyano-2-methyl-phenylsulfamoyl)-4-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 59520082
(2S,4S)-1-(3-Chloro-4-cyano-2-methyl-phenylsulfamoyl)-4-hydroxy-pyrrolidine-2-carboxylic acid
CID 59520084
(2S,3S)-1-(3-Chloro-4-cyano-2-methylphenylcarbamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 59754269
(2S,3R)-1-(3-Chloro-4-cyano-2-methylphenylcarbamoyl)-3-hydroxypyrrolidine-2-carboxylic acid methyl ester
CID 59754287
Methyl (2S,4R)-1-{[(3-Chloro-4-cyano-2-methylphenyl)amino]-carbonyl}-4-hydroxypyrrolidine-2-carboxylate
CID 59754306

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 69033385) is methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1C[C@H](O)CN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VHPMOSNDRKFFNS-NUHJPDEHSA-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/t10-,12?/m0/s1.
What are the key properties of methyl (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (4S)-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 (4S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69033385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).