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

C22H29BrN2O4S — CID 53091932

IUPACethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H29BrN2O4S/c1-4-29-22(26)21-15(2)20(16(3)24-21)14-25(18-8-6-5-7-9-18)30(27,28)19-12-10-17(23)11-13-19/h10-13,18,24H,4-9,14H2,1-3H3
InChIKeyVVPNGWIKHRDRID-UHFFFAOYSA-N
MW497.46 g/mol
LogP5.09
Rot. Bonds7

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

ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091932) has the molecular formula C22H29BrN2O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091932
Molecular FormulaC22H29BrN2O4S
Molecular Weight497.46 g/mol
Exact Mass496.10
IUPAC Nameethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C22H29BrN2O4S/c1-4-29-22(26)21-15(2)20(16(3)24-21)14-25(18-8-6-5-7-9-18)30(27,28)19-12-10-17(23)11-13-19/h10-13,18,24H,4-9,14H2,1-3H3
InChIKeyVVPNGWIKHRDRID-UHFFFAOYSA-N
XLogP5.09
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[cyclohexyl-(4-fluorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091919
ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091930
ethyl 4-[[cyclohexyl-[4-(propanoylamino)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091929
ethyl 4-[[(4-bromophenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091915
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130703
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]acetamide
CID 1167474
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091848
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-methylacetamide
CID 1342586
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 4-[[(5-chloro-2-methoxyphenyl)carbamoyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53008972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091932) is ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is VVPNGWIKHRDRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O4S/c1-4-29-22(26)21-15(2)20(16(3)24-21)14-25(18-8-6-5-7-9-18)30(27,28)19-12-10-17(23)11-13-19/h10-13,18,24H,4-9,14H2,1-3H3.
What are the key properties of ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 497.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).