ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate

C19H21N3O5S — CID 87660361

IUPACethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCCN=S(=O)=O)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C19H21N3O5S/c1-4-16-15(12-20)17(18(22(16)3)19(23)26-5-2)13-6-8-14(9-7-13)27-11-10-21-28(24)25/h6-9H,4-5,10-11H2,1-3H3
InChIKeyRFJVHXYEYSKQNR-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.74
Rot. Bonds8

About ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate

ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate (PubChem CID 87660361) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
PubChem CID87660361
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OCCN=S(=O)=O)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C19H21N3O5S/c1-4-16-15(12-20)17(18(22(16)3)19(23)26-5-2)13-6-8-14(9-7-13)27-11-10-21-28(24)25/h6-9H,4-5,10-11H2,1-3H3
InChIKeyRFJVHXYEYSKQNR-UHFFFAOYSA-N
XLogP2.74
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate (CID 87660361) is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(OCCN=S(=O)=O)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate?
The InChIKey is RFJVHXYEYSKQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-16-15(12-20)17(18(22(16)3)19(23)26-5-2)13-6-8-14(9-7-13)27-11-10-21-28(24)25/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-[2-(sulfonylamino)ethoxy]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 87660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).