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

C15H18ClN3O5S — CID 59520073

IUPACmethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H18ClN3O5S/c1-9-11(5-4-10(8-17)13(9)16)18-25(22,23)19-7-6-12(20)15(19,2)14(21)24-3/h4-5,12,18,20H,6-7H2,1-3H3/t12-,15+/m1/s1
InChIKeyPUDDUWOJZITHGQ-DOMZBBRYSA-N
MW387.85 g/mol
LogP1.18
Rot. Bonds4

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

methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate (PubChem CID 59520073) has the molecular formula C15H18ClN3O5S and a molecular weight of 387.85 g/mol. Its IUPAC name is methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate
PubChem CID59520073
Molecular FormulaC15H18ClN3O5S
Molecular Weight387.85 g/mol
Exact Mass387.07
IUPAC Namemethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)[C@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H18ClN3O5S/c1-9-11(5-4-10(8-17)13(9)16)18-25(22,23)19-7-6-12(20)15(19,2)14(21)24-3/h4-5,12,18,20H,6-7H2,1-3H3/t12-,15+/m1/s1
InChIKeyPUDDUWOJZITHGQ-DOMZBBRYSA-N
XLogP1.18
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate (CID 59520073) is methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)[C@H](O)CCN1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate?
The InChIKey is PUDDUWOJZITHGQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S/c1-9-11(5-4-10(8-17)13(9)16)18-25(22,23)19-7-6-12(20)15(19,2)14(21)24-3/h4-5,12,18,20H,6-7H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate?
methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate has a molecular weight of 387.85 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)sulfamoyl]-3-hydroxy-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59520073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).