methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate

C21H22N6O5S — CID 168547737

IUPACmethyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1
InChIInChI=1S/C21H22N6O5S/c1-31-21(28)20-19(23)14(10-22)12-26(20)16-2-4-18(5-3-16)33(29,30)25-15-11-24-27(13-15)17-6-8-32-9-7-17/h2-5,11-13,17,25H,6-9,23H2,1H3
InChIKeyJLNXKMGXLFCCEN-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.07
Rot. Bonds6

About methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate (PubChem CID 168547737) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate
PubChem CID168547737
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC Namemethyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1
InChIInChI=1S/C21H22N6O5S/c1-31-21(28)20-19(23)14(10-22)12-26(20)16-2-4-18(5-3-16)33(29,30)25-15-11-24-27(13-15)17-6-8-32-9-7-17/h2-5,11-13,17,25H,6-9,23H2,1H3
InChIKeyJLNXKMGXLFCCEN-UHFFFAOYSA-N
XLogP2.07
TPSA154.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate (CID 168547737) is methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is JLNXKMGXLFCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-31-21(28)20-19(23)14(10-22)12-26(20)16-2-4-18(5-3-16)33(29,30)25-15-11-24-27(13-15)17-6-8-32-9-7-17/h2-5,11-13,17,25H,6-9,23H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 470.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168547737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).