ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate

C34H30FNO4S — CID 53246150

IUPACethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C34H30FNO4S/c1-3-40-32(37)23-36-24(2)30(22-27-14-10-11-17-31(27)41(38,39)29-15-8-5-9-16-29)33(25-18-20-28(35)21-19-25)34(36)26-12-6-4-7-13-26/h4-21H,3,22-23H2,1-2H3
InChIKeyHKLGNINFZNUAKW-UHFFFAOYSA-N
MW567.68 g/mol
LogP7.26
Rot. Bonds9

About ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate

ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate (PubChem CID 53246150) has the molecular formula C34H30FNO4S and a molecular weight of 567.68 g/mol. Its IUPAC name is ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
PubChem CID53246150
Molecular FormulaC34H30FNO4S
Molecular Weight567.68 g/mol
Exact Mass567.19
IUPAC Nameethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate
SMILESCCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C34H30FNO4S/c1-3-40-32(37)23-36-24(2)30(22-27-14-10-11-17-31(27)41(38,39)29-15-8-5-9-16-29)33(25-18-20-28(35)21-19-25)34(36)26-12-6-4-7-13-26/h4-21H,3,22-23H2,1-2H3
InChIKeyHKLGNINFZNUAKW-UHFFFAOYSA-N
XLogP7.26
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate (CID 53246150) is ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate is CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate?
The InChIKey is HKLGNINFZNUAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FNO4S/c1-3-40-32(37)23-36-24(2)30(22-27-14-10-11-17-31(27)41(38,39)29-15-8-5-9-16-29)33(25-18-20-28(35)21-19-25)34(36)26-12-6-4-7-13-26/h4-21H,3,22-23H2,1-2H3.
What are the key properties of ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate?
ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate has a molecular weight of 567.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate is sourced from PubChem (CID 53246150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).