methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate

C18H20N4O5S — CID 168548629

IUPACmethyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N4O5S/c1-12-3-4-14(9-15(12)28(24,25)21-5-7-27-8-6-21)22-11-13(10-19)16(20)17(22)18(23)26-2/h3-4,9,11H,5-8,20H2,1-2H3
InChIKeySIDHJOOSHBLXNV-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.05
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate (PubChem CID 168548629) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate
PubChem CID168548629
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Namemethyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H20N4O5S/c1-12-3-4-14(9-15(12)28(24,25)21-5-7-27-8-6-21)22-11-13(10-19)16(20)17(22)18(23)26-2/h3-4,9,11H,5-8,20H2,1-2H3
InChIKeySIDHJOOSHBLXNV-UHFFFAOYSA-N
XLogP1.05
TPSA127.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
CID 168548702
methyl 3-amino-4-cyano-1-(9,10-dioxoanthracen-2-yl)pyrrole-2-carboxylate
CID 168547411
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 3-amino-4-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]pyrrole-2-carboxylate
CID 168546952
5-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 168546738
methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 1-[3-(adamantane-1-carbonylamino)-4-methylphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168547296
methyl 3-amino-4-cyano-1-[4-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]phenyl]pyrrole-2-carboxylate
CID 168547737
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate (CID 168548629) is methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate?
The InChIKey is SIDHJOOSHBLXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-12-3-4-14(9-15(12)28(24,25)21-5-7-27-8-6-21)22-11-13(10-19)16(20)17(22)18(23)26-2/h3-4,9,11H,5-8,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 168548629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).