ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C24H34N2O5S — CID 53091930

IUPACethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C24H34N2O5S/c1-5-30-20-12-14-21(15-13-20)32(28,29)26(19-10-8-7-9-11-19)16-22-17(3)23(25-18(22)4)24(27)31-6-2/h12-15,19,25H,5-11,16H2,1-4H3
InChIKeyROPXHNKIHYPMKZ-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.73
Rot. Bonds9

About ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 53091930) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID53091930
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Nameethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)c1C
InChIInChI=1S/C24H34N2O5S/c1-5-30-20-12-14-21(15-13-20)32(28,29)26(19-10-8-7-9-11-19)16-22-17(3)23(25-18(22)4)24(27)31-6-2/h12-15,19,25H,5-11,16H2,1-4H3
InChIKeyROPXHNKIHYPMKZ-UHFFFAOYSA-N
XLogP4.73
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[cyclohexyl-(4-fluorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091919
ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091932
ethyl 4-[[cyclohexyl-[4-(propanoylamino)phenyl]sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091929
ethyl 4-[[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091913
ethyl 4-[[(4-ethoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 92730247
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130703
4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 3192396
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
N-cyclopentyl-4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788659
ethyl 4-[[(2-cyclopentylacetyl)-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091573
ethyl 4-[[cyclohexyl-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091848
3-[cyclopropyl-(4-ethoxyphenyl)sulfonylamino]propanoic acid
CID 60718266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 53091930) is ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)c1C.
What is the InChIKey of ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ROPXHNKIHYPMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-5-30-20-12-14-21(15-13-20)32(28,29)26(19-10-8-7-9-11-19)16-22-17(3)23(25-18(22)4)24(27)31-6-2/h12-15,19,25H,5-11,16H2,1-4H3.
What are the key properties of ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 462.61 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 53091930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).