methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate

C16H16N4O4S — CID 168546667

IUPACmethyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate
SMILESC=CCNS(=O)(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C16H16N4O4S/c1-3-8-19-25(22,23)13-6-4-12(5-7-13)20-10-11(9-17)14(18)15(20)16(21)24-2/h3-7,10,19H,1,8,18H2,2H3
InChIKeyNEKJEAQEAVUZBB-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.18
Rot. Bonds6

About methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546667) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate
PubChem CID168546667
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Namemethyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate
SMILESC=CCNS(=O)(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1
InChIInChI=1S/C16H16N4O4S/c1-3-8-19-25(22,23)13-6-4-12(5-7-13)20-10-11(9-17)14(18)15(20)16(21)24-2/h3-7,10,19H,1,8,18H2,2H3
InChIKeyNEKJEAQEAVUZBB-UHFFFAOYSA-N
XLogP1.18
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-cyano-1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
CID 168545837
methyl 3-amino-4-cyano-1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyrrole-2-carboxylate
CID 168548714
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-(2,2-dimethylpropanoylamino)phenyl]pyrrole-2-carboxylate
CID 168549482
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546191
methyl 3-amino-4-cyano-1-[4-fluoro-3-(methylsulfamoyl)phenyl]pyrrole-2-carboxylate
CID 168549146
methyl 3-amino-4-cyano-1-(3-methoxy-5-methylsulfonylphenyl)pyrrole-2-carboxylate
CID 168546386
methyl 3-amino-4-cyano-1-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrrole-2-carboxylate
CID 168546648

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate (CID 168546667) is methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate is C=CCNS(=O)(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is NEKJEAQEAVUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-8-19-25(22,23)13-6-4-12(5-7-13)20-10-11(9-17)14(18)15(20)16(21)24-2/h3-7,10,19H,1,8,18H2,2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[4-(prop-2-enylsulfamoyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).