ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate

C23H33N3O4S — CID 20927361

IUPACethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C
InChIInChI=1S/C23H33N3O4S/c1-6-30-23(27)21-17(3)25(5)18(4)22(21)31(28,29)24-20-9-7-19(8-10-20)15-26-13-11-16(2)12-14-26/h7-10,16,24H,6,11-15H2,1-5H3
InChIKeyYYHSNCMGTMUQCJ-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.85
Rot. Bonds7

About ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate

ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate (PubChem CID 20927361) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate
PubChem CID20927361
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nameethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C
InChIInChI=1S/C23H33N3O4S/c1-6-30-23(27)21-17(3)25(5)18(4)22(21)31(28,29)24-20-9-7-19(8-10-20)15-26-13-11-16(2)12-14-26/h7-10,16,24H,6,11-15H2,1-5H3
InChIKeyYYHSNCMGTMUQCJ-UHFFFAOYSA-N
XLogP3.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate (CID 20927361) is ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c(C)n(C)c1C.
What is the InChIKey of ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate?
The InChIKey is YYHSNCMGTMUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-6-30-23(27)21-17(3)25(5)18(4)22(21)31(28,29)24-20-9-7-19(8-10-20)15-26-13-11-16(2)12-14-26/h7-10,16,24H,6,11-15H2,1-5H3.
What are the key properties of ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate?
ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,5-trimethyl-4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]sulfamoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 20927361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).