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

C24H27FN2O4S — CID 46295389

IUPACethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H27FN2O4S/c1-5-31-24(28)23-17(3)22(26-18(23)4)15-27(14-19-8-6-16(2)7-9-19)32(29,30)21-12-10-20(25)11-13-21/h6-13,26H,5,14-15H2,1-4H3
InChIKeyYDZZDQCQOONAFP-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.65
Rot. Bonds8

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

ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46295389) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID46295389
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Nameethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C24H27FN2O4S/c1-5-31-24(28)23-17(3)22(26-18(23)4)15-27(14-19-8-6-16(2)7-9-19)32(29,30)21-12-10-20(25)11-13-21/h6-13,26H,5,14-15H2,1-4H3
InChIKeyYDZZDQCQOONAFP-UHFFFAOYSA-N
XLogP4.65
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295411
ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
CID 46295338
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
N-[(4-fluorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 126072480
4-O-ethyl 2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634489
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 7317776
ethyl 1-ethyl-4-[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42800616
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126063548

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46295389) is ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is YDZZDQCQOONAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-5-31-24(28)23-17(3)22(26-18(23)4)15-27(14-19-8-6-16(2)7-9-19)32(29,30)21-12-10-20(25)11-13-21/h6-13,26H,5,14-15H2,1-4H3.
What are the key properties of ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46295389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).