ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate

C28H29F3N2O6S — CID 53246384

IUPACethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C28H29F3N2O6S/c1-3-39-24(34)18-33-19(2)22(25(27(35)28(29,30)31)26(33)20-9-5-4-6-10-20)17-21-11-7-8-12-23(21)40(36,37)32-13-15-38-16-14-32/h4-12H,3,13-18H2,1-2H3
InChIKeyPOCAOHSEUGXGDF-UHFFFAOYSA-N
MW578.61 g/mol
LogP4.38
Rot. Bonds9

About ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate (PubChem CID 53246384) has the molecular formula C28H29F3N2O6S and a molecular weight of 578.61 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate
PubChem CID53246384
Molecular FormulaC28H29F3N2O6S
Molecular Weight578.61 g/mol
Exact Mass578.17
IUPAC Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C(=O)C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C28H29F3N2O6S/c1-3-39-24(34)18-33-19(2)22(25(27(35)28(29,30)31)26(33)20-9-5-4-6-10-20)17-21-11-7-8-12-23(21)40(36,37)32-13-15-38-16-14-32/h4-12H,3,13-18H2,1-2H3
InChIKeyPOCAOHSEUGXGDF-UHFFFAOYSA-N
XLogP4.38
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate
CID 58310940
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
ethyl 2-[2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetate;2-[4-isocyano-2-methyl-5-phenyl-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 159779131
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161
ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
CID 53246150
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
bis(4-(2-benzylphenyl)sulfonylmorpholine);sulfane
CID 68565404
2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-1-(2-propan-2-yloxyprop-2-enyl)-5,7-dihydroindol-4-one
CID 89081627
3,4-dimethyl-5-[(2-morpholin-4-ylsulfonylphenyl)methyl]-7-phenyl-6-(2,2,2-trifluoroethyl)octa-2,4,6-trienoic acid
CID 123152287
ethyl 2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetate;2-[2,6,6-trimethyl-4-oxo-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid;2-[(4E)-2,6,6-trimethyl-4-phenylmethoxyimino-3-[(2-pyrrolidin-1-ylsulfonylphenyl)methyl]-5,7-dihydroindol-1-yl]acetic acid
CID 172973081
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
ethyl 2-[2,3,5-trimethyl-4-(2-pyrrolidin-1-ylsulfonylphenyl)sulfanylpyrrol-1-yl]acetate
CID 123296671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate (CID 53246384) is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C(=O)C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate?
The InChIKey is POCAOHSEUGXGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O6S/c1-3-39-24(34)18-33-19(2)22(25(27(35)28(29,30)31)26(33)20-9-5-4-6-10-20)17-21-11-7-8-12-23(21)40(36,37)32-13-15-38-16-14-32/h4-12H,3,13-18H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate?
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate has a molecular weight of 578.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate is sourced from PubChem (CID 53246384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).