ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H30N4O4S — CID 53091953

IUPACethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C23H30N4O4S/c1-7-31-23(28)21-15(2)20(16(3)24-21)14-27(13-19-11-9-8-10-12-19)32(29,30)22-17(4)25-26(6)18(22)5/h8-12,24H,7,13-14H2,1-6H3
InChIKeyWXIPIQCYJIMLBG-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.55
Rot. Bonds8

About ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091953) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091953
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Nameethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)c1C
InChIInChI=1S/C23H30N4O4S/c1-7-31-23(28)21-15(2)20(16(3)24-21)14-27(13-19-11-9-8-10-12-19)32(29,30)22-17(4)25-26(6)18(22)5/h8-12,24H,7,13-14H2,1-6H3
InChIKeyWXIPIQCYJIMLBG-UHFFFAOYSA-N
XLogP3.55
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]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

Related Compounds

ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091964
N-benzyl-N-ethyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 110705697
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
N-(2-aminoethyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide
CID 120584267
methyl (2R)-3-[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
CID 52519501
N-(3-aminopropyl)-N-benzyl-1,3,5-trimethylpyrazole-4-sulfonamide;hydrochloride
CID 120664341
ethyl 3,5-dimethyl-4-[[(4-methylphenyl)methyl-(2-phenylacetyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091552
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091980
ethyl 4-[[benzyl-(2-fluorobenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091623
ethyl 4-[[benzyl(2-phenoxypropanoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091953) is ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccccc2)S(=O)(=O)c2c(C)nn(C)c2C)c1C.
What is the InChIKey of ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WXIPIQCYJIMLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-7-31-23(28)21-15(2)20(16(3)24-21)14-27(13-19-11-9-8-10-12-19)32(29,30)22-17(4)25-26(6)18(22)5/h8-12,24H,7,13-14H2,1-6H3.
What are the key properties of ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).