ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate

C17H28N2O4S — CID 53059325

IUPACethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)NC2CCCCCC2)c(C)n1C
InChIInChI=1S/C17H28N2O4S/c1-5-23-17(20)15-12(2)16(13(3)19(15)4)24(21,22)18-14-10-8-6-7-9-11-14/h14,18H,5-11H2,1-4H3
InChIKeyNKHGDWLVPAJOIX-UHFFFAOYSA-N
MW356.49 g/mol
LogP2.82
Rot. Bonds5

About ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 53059325) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID53059325
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nameethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(S(=O)(=O)NC2CCCCCC2)c(C)n1C
InChIInChI=1S/C17H28N2O4S/c1-5-23-17(20)15-12(2)16(13(3)19(15)4)24(21,22)18-14-10-8-6-7-9-11-14/h14,18H,5-11H2,1-4H3
InChIKeyNKHGDWLVPAJOIX-UHFFFAOYSA-N
XLogP2.82
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1,3,5-trimethyl-4-[(2,4,6-trimethylphenyl)sulfamoyl]pyrrole-2-carboxylate
CID 53059358
ethyl 4-[(2-methoxyphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059394
ethyl 4-[(2-chloro-4-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059355
ethyl 4-[(4-bromo-3-methylphenyl)sulfamoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 53059365
ethyl 1,3,5-trimethyl-4-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516745
ethyl 1,3,5-trimethyl-4-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]pyrrole-2-carboxylate
CID 40516746
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094688
2,3,4,5,6-pentamethyl-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723758
ethyl 1-(cyclohexylmethyl)-2,4-dimethyldiazete-3-carboxylate
CID 90330259
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
N-(1-ethylpiperidin-4-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22772586

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate (CID 53059325) is ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(S(=O)(=O)NC2CCCCCC2)c(C)n1C.
What is the InChIKey of ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is NKHGDWLVPAJOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-5-23-17(20)15-12(2)16(13(3)19(15)4)24(21,22)18-14-10-8-6-7-9-11-14/h14,18H,5-11H2,1-4H3.
What are the key properties of ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 356.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cycloheptylsulfamoyl)-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 53059325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).