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

C14H16ClN3O5S — CID 59520074

IUPACmethyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(21,22)18-6-5-11(19)13(18)14(20)23-2/h3-4,11,13,17,19H,5-6H2,1-2H3/t11-,13-/m0/s1
InChIKeyGAWBUFHNXCHJCS-AAEUAGOBSA-N
MW373.82 g/mol
LogP0.79
Rot. Bonds4

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

methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 59520074) has the molecular formula C14H16ClN3O5S and a molecular weight of 373.82 g/mol. Its IUPAC name is methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate
PubChem CID59520074
Molecular FormulaC14H16ClN3O5S
Molecular Weight373.82 g/mol
Exact Mass373.05
IUPAC Namemethyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(21,22)18-6-5-11(19)13(18)14(20)23-2/h3-4,11,13,17,19H,5-6H2,1-2H3/t11-,13-/m0/s1
InChIKeyGAWBUFHNXCHJCS-AAEUAGOBSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate (CID 59520074) is methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GAWBUFHNXCHJCS-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H16ClN3O5S/c1-8-10(4-3-9(7-16)12(8)15)17-24(21,22)18-6-5-11(19)13(18)14(20)23-2/h3-4,11,13,17,19H,5-6H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate?
methyl (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-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 (2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59520074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).