methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

C23H29FN2O6S — CID 93144641

IUPACmethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H29FN2O6S/c1-5-26-16(3)21(15(2)22(26)23(28)31-4)20(27)14-25(13-18-7-6-12-32-18)33(29,30)19-10-8-17(24)9-11-19/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1
InChIKeyIAIHKHDIHXEAIF-SFHVURJKSA-N
MW480.56 g/mol
LogP3.10
Rot. Bonds9

About methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate

methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 93144641) has the molecular formula C23H29FN2O6S and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
PubChem CID93144641
Molecular FormulaC23H29FN2O6S
Molecular Weight480.56 g/mol
Exact Mass480.17
IUPAC Namemethyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H29FN2O6S/c1-5-26-16(3)21(15(2)22(26)23(28)31-4)20(27)14-25(13-18-7-6-12-32-18)33(29,30)19-10-8-17(24)9-11-19/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1
InChIKeyIAIHKHDIHXEAIF-SFHVURJKSA-N
XLogP3.10
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
ethyl 1-ethyl-4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93140374
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
methyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46130636
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448
methyl 1-ethyl-4-[2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42678014
methyl 4-[2-[(4-acetamidophenyl)sulfonyl-cyclohexylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42800594
ethyl 4-[[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 97044856
methyl 4-[2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677095
methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate
CID 42670525
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate (CID 93144641) is methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)c2ccc(F)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is IAIHKHDIHXEAIF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN2O6S/c1-5-26-16(3)21(15(2)22(26)23(28)31-4)20(27)14-25(13-18-7-6-12-32-18)33(29,30)19-10-8-17(24)9-11-19/h8-11,18H,5-7,12-14H2,1-4H3/t18-/m0/s1.
What are the key properties of methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate?
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).