ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H23BrN2O5S — CID 53091915

IUPACethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H23BrN2O5S/c1-4-28-21(25)20-14(2)19(15(3)23-20)13-24(12-17-6-5-11-29-17)30(26,27)18-9-7-16(22)8-10-18/h5-11,23H,4,12-13H2,1-3H3
InChIKeyHWKHAZYXPKXGMX-UHFFFAOYSA-N
MW495.40 g/mol
LogP4.55
Rot. Bonds8

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

ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091915) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091915
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Nameethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C21H23BrN2O5S/c1-4-28-21(25)20-14(2)19(15(3)23-20)13-24(12-17-6-5-11-29-17)30(26,27)18-9-7-16(22)8-10-18/h5-11,23H,4,12-13H2,1-3H3
InChIKeyHWKHAZYXPKXGMX-UHFFFAOYSA-N
XLogP4.55
TPSA92.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22581978
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[benzyl-[4-(2-methylpropyl)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091954
ethyl 4-[[(4-acetylphenyl)sulfonyl-benzylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091965
ethyl 4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822575
ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091932
ethyl 4-[[(4-cyanobenzoyl)-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46359313
ethyl 4-[[benzyl-(3,4-dichlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091964
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53092018
ethyl 4-[[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091980
ethyl 4-[[furan-2-ylmethyl-[(3-methoxyphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091915) is ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(Cc2ccco2)S(=O)(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HWKHAZYXPKXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-4-28-21(25)20-14(2)19(15(3)23-20)13-24(12-17-6-5-11-29-17)30(26,27)18-9-7-16(22)8-10-18/h5-11,23H,4,12-13H2,1-3H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 495.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).