ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H28N2O4S — CID 1279143

IUPACethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C17H28N2O4S/c1-5-23-17(20)16-12(2)15(13(3)18-16)11-19(24(4,21)22)14-9-7-6-8-10-14/h14,18H,5-11H2,1-4H3
InChIKeyJBKDDSSSORWPDW-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.90
Rot. Bonds6

About ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 1279143) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID1279143
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C17H28N2O4S/c1-5-23-17(20)16-12(2)15(13(3)18-16)11-19(24(4,21)22)14-9-7-6-8-10-14/h14,18H,5-11H2,1-4H3
InChIKeyJBKDDSSSORWPDW-UHFFFAOYSA-N
XLogP2.90
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 1279143) is ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JBKDDSSSORWPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-5-23-17(20)16-12(2)15(13(3)18-16)11-19(24(4,21)22)14-9-7-6-8-10-14/h14,18H,5-11H2,1-4H3.
What are the key properties of ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[cyclohexyl(methylsulfonyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1279143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).