ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H31N3O5S — CID 53091980

IUPACethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C26H31N3O5S/c1-5-34-26(31)25-18(2)24(19(3)27-25)17-29(16-15-21-9-7-6-8-10-21)35(32,33)23-13-11-22(12-14-23)28-20(4)30/h6-14,27H,5,15-17H2,1-4H3,(H,28,30)
InChIKeyUCEDLVBXSKHUBD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.20
Rot. Bonds10

About ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091980) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091980
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Nameethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1C
InChIInChI=1S/C26H31N3O5S/c1-5-34-26(31)25-18(2)24(19(3)27-25)17-29(16-15-21-9-7-6-8-10-21)35(32,33)23-13-11-22(12-14-23)28-20(4)30/h6-14,27H,5,15-17H2,1-4H3,(H,28,30)
InChIKeyUCEDLVBXSKHUBD-UHFFFAOYSA-N
XLogP4.20
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
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
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
N-[4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 121084567
ethyl 4-[[cyclohexyl-[4-(propanoylamino)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091929
ethyl 3,5-dimethyl-4-[[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 53091660
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
ethyl 4-(anilinomethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 778146
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091980) is ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1C.
What is the InChIKey of ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is UCEDLVBXSKHUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-5-34-26(31)25-18(2)24(19(3)27-25)17-29(16-15-21-9-7-6-8-10-21)35(32,33)23-13-11-22(12-14-23)28-20(4)30/h6-14,27H,5,15-17H2,1-4H3,(H,28,30).
What are the key properties of ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).