2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one

C110H95F4N3O14S3 — CID 161358296

IUPAC2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(F)c1.CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c1-c1ccccc1.CCOC(=O)Cn1c(C)cc(-c2cccc(F)c2)c1-c1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c(-c2ccccc2)n1CC(=O)O.O=Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H30FNO4S.C32H26FNO4S.C21H20FNO2.C13H10O3S.C10H9FO/c1-3-40-32(37)23-36-24(2)30(22-26-15-10-11-20-31(26)41(38,39)29-18-8-5-9-19-29)33(27-16-12-17-28(35)21-27)34(36)25-13-6-4-7-14-25;1-22-28(20-24-13-8-9-18-29(24)39(37,38)27-16-6-3-7-17-27)31(25-14-10-15-26(33)19-25)32(34(22)21-30(35)36)23-11-4-2-5-12-23;1-3-25-20(24)14-23-15(2)12-19(17-10-7-11-18(22)13-17)21(23)16-8-5-4-6-9-16;14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12;1-8(12)5-6-9-3-2-4-10(11)7-9/h4-21H,3,22-23H2,1-2H3;2-19H,20-21H2,1H3,(H,35,36);4-13H,3,14H2,1-2H3;1-10H;2-7H,1H3/b;;;;6-5+
InChIKeyVOVIDOCVBPYDEM-XGCMBJNFSA-N
MW1855.17 g/mol
LogP23.63
Rot. Bonds27

About 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one

2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one (PubChem CID 161358296) has the molecular formula C110H95F4N3O14S3 and a molecular weight of 1855.17 g/mol. Its IUPAC name is 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one
PubChem CID161358296
Molecular FormulaC110H95F4N3O14S3
Molecular Weight1855.17 g/mol
Exact Mass1853.59
IUPAC Name2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cccc(F)c1.CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c1-c1ccccc1.CCOC(=O)Cn1c(C)cc(-c2cccc(F)c2)c1-c1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c(-c2ccccc2)n1CC(=O)O.O=Cc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H30FNO4S.C32H26FNO4S.C21H20FNO2.C13H10O3S.C10H9FO/c1-3-40-32(37)23-36-24(2)30(22-26-15-10-11-20-31(26)41(38,39)29-18-8-5-9-19-29)33(27-16-12-17-28(35)21-27)34(36)25-13-6-4-7-14-25;1-22-28(20-24-13-8-9-18-29(24)39(37,38)27-16-6-3-7-17-27)31(25-14-10-15-26(33)19-25)32(34(22)21-30(35)36)23-11-4-2-5-12-23;1-3-25-20(24)14-23-15(2)12-19(17-10-7-11-18(22)13-17)21(23)16-8-5-4-6-9-16;14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12;1-8(12)5-6-9-3-2-4-10(11)7-9/h4-21H,3,22-23H2,1-2H3;2-19H,20-21H2,1H3,(H,35,36);4-13H,3,14H2,1-2H3;1-10H;2-7H,1H3/b;;;;6-5+
InChIKeyVOVIDOCVBPYDEM-XGCMBJNFSA-N
XLogP23.63
TPSA241.25 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001855.17
LogP ≤ 523.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one?
The IUPAC name of 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one (CID 161358296) is 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one?
The canonical SMILES for 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one is CC(=O)/C=C/c1cccc(F)c1.CCOC(=O)Cn1c(C)c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c1-c1ccccc1.CCOC(=O)Cn1c(C)cc(-c2cccc(F)c2)c1-c1ccccc1.Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c(-c2cccc(F)c2)c(-c2ccccc2)n1CC(=O)O.O=Cc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one?
The InChIKey is VOVIDOCVBPYDEM-XGCMBJNFSA-N. The full InChI is InChI=1S/C34H30FNO4S.C32H26FNO4S.C21H20FNO2.C13H10O3S.C10H9FO/c1-3-40-32(37)23-36-24(2)30(22-26-15-10-11-20-31(26)41(38,39)29-18-8-5-9-19-29)33(27-16-12-17-28(35)21-27)34(36)25-13-6-4-7-14-25;1-22-28(20-24-13-8-9-18-29(24)39(37,38)27-16-6-3-7-17-27)31(25-14-10-15-26(33)19-25)32(34(22)21-30(35)36)23-11-4-2-5-12-23;1-3-25-20(24)14-23-15(2)12-19(17-10-7-11-18(22)13-17)21(23)16-8-5-4-6-9-16;14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12;1-8(12)5-6-9-3-2-4-10(11)7-9/h4-21H,3,22-23H2,1-2H3;2-19H,20-21H2,1H3,(H,35,36);4-13H,3,14H2,1-2H3;1-10H;2-7H,1H3/b;;;;6-5+.
What are the key properties of 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one?
2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one has a molecular weight of 1855.17 g/mol, XLogP of 23.63, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)benzaldehyde;2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetic acid;ethyl 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-(3-fluorophenyl)-2-methyl-5-phenylpyrrol-1-yl]acetate;ethyl 2-[3-(3-fluorophenyl)-5-methyl-2-phenylpyrrol-1-yl]acetate;(E)-4-(3-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 161358296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).