ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate

C26H30N2O5S — CID 58310940

IUPACethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C26H30N2O5S/c1-3-33-26(29)19-28-20(2)23(18-24(28)21-9-5-4-6-10-21)17-22-11-7-8-12-25(22)34(30,31)27-13-15-32-16-14-27/h4-12,18H,3,13-17,19H2,1-2H3
InChIKeyKJWKVZARRQUTGR-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.64
Rot. Bonds8

About ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate (PubChem CID 58310940) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate
PubChem CID58310940
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Nameethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1C
InChIInChI=1S/C26H30N2O5S/c1-3-33-26(29)19-28-20(2)23(18-24(28)21-9-5-4-6-10-21)17-22-11-7-8-12-25(22)34(30,31)27-13-15-32-16-14-27/h4-12,18H,3,13-17,19H2,1-2H3
InChIKeyKJWKVZARRQUTGR-UHFFFAOYSA-N
XLogP3.64
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenyl-4-(2,2,2-trifluoroacetyl)pyrrol-1-yl]acetate
CID 53246384
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
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
CID 67239161
bis(4-(2-benzylphenyl)sulfonylmorpholine);sulfane
CID 68565404
propan-2-yl 2-[2,6,6-trimethyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-4-oxo-5,7-dihydroindol-1-yl]acetate
CID 45256744
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
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-5-(3-fluorophenyl)-2-methylpyrrol-1-yl]acetic acid
CID 53246735
N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propan-2-amine
CID 60721221
2-ethoxy-N-(2-morpholin-4-ylsulfonylphenyl)propanamide
CID 56801921
ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
CID 53246150

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate (CID 58310940) is ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate is CCOC(=O)Cn1c(-c2ccccc2)cc(Cc2ccccc2S(=O)(=O)N2CCOCC2)c1C.
What is the InChIKey of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate?
The InChIKey is KJWKVZARRQUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-3-33-26(29)19-28-20(2)23(18-24(28)21-9-5-4-6-10-21)17-22-11-7-8-12-25(22)34(30,31)27-13-15-32-16-14-27/h4-12,18H,3,13-17,19H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate?
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate has a molecular weight of 482.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpyrrol-1-yl]acetate is sourced from PubChem (CID 58310940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).