ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate

C23H33N3O4S — CID 20938494

IUPACethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C23H33N3O4S/c1-5-30-23(27)21-17(3)25-18(4)22(21)31(28,29)24-14-19-10-12-26(13-11-19)15-20-8-6-16(2)7-9-20/h6-9,19,24-25H,5,10-15H2,1-4H3
InChIKeyUNKXALCNEQSFTH-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.31
Rot. Bonds8

About ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938494) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938494
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nameethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C23H33N3O4S/c1-5-30-23(27)21-17(3)25-18(4)22(21)31(28,29)24-14-19-10-12-26(13-11-19)15-20-8-6-16(2)7-9-20/h6-9,19,24-25H,5,10-15H2,1-4H3
InChIKeyUNKXALCNEQSFTH-UHFFFAOYSA-N
XLogP3.31
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938494) is ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UNKXALCNEQSFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-5-30-23(27)21-17(3)25-18(4)22(21)31(28,29)24-14-19-10-12-26(13-11-19)15-20-8-6-16(2)7-9-20/h6-9,19,24-25H,5,10-15H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).