1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide

C114H114BBr2F10N9O12S3 — CID 159206179

About 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide

1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide (PubChem CID 159206179) has the molecular formula C114H114BBr2F10N9O12S3 and a molecular weight of 2259.02 g/mol. Its IUPAC name is 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide
• PubChem CID: 159206179
• Molecular Formula: C114H114BBr2F10N9O12S3
• Molecular Weight: 2259.02 g/mol
• Exact Mass: 2255.60
• IUPAC Name: 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)C(=N[S@@](=O)C(C)(C)C)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.COC(=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1Cc1ccccc1.O=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.OB(O)c1cc(F)ccc1F
• InChI: InChI=1S/C26H30F2N2OS.C22H22F2N2OS.C19H15F2NO2.C18H13F2NO.C13H12BrNO2.C6H5BF2O2.C6H6BrNO2.C4H11NOS/c1-25(2,3)24(29-32(31)26(4,5)6)23-14-19(21-15-20(27)12-13-22(21)28)17-30(23)16-18-10-8-7-9-11-18;1-22(2,3)28(27)25-13-19-11-17(20-12-18(23)9-10-21(20)24)15-26(19)14-16-7-5-4-6-8-16;1-24-19(23)18-9-14(16-10-15(20)7-8-17(16)21)12-22(18)11-13-5-3-2-4-6-13;19-15-6-7-18(20)17(9-15)14-8-16(12-22)21(11-14)10-13-4-2-1-3-5-13;1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10;8-4-1-2-6(9)5(3-4)7(10)11;1-10-6(9)5-2-4(7)3-8-5;1-4(2,3)7(5)6/h7-15,17H,16H2,1-6H3;4-13,15H,14H2,1-3H3;2-10,12H,11H2,1H3;1-9,11-12H,10H2;2-7,9H,8H2,1H3;1-3,10-11H;2-3,8H,1H3;5H2,1-3H3/t32-;28-;;;;;;7-/m00.....0/s1
• InChIKey: KPXMAEWOCRZRHD-VBLDDASFSA-N
• XLogP: 25.41
• TPSA: 278.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2259.02
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide?

The IUPAC name of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide (CID 159206179) is 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide.

What is the SMILES notation for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide?

The canonical SMILES for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide is CC(C)(C)C(=N[S@@](=O)C(C)(C)C)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.COC(=O)c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.COC(=O)c1cc(Br)c[nH]1.COC(=O)c1cc(Br)cn1Cc1ccccc1.O=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.OB(O)c1cc(F)ccc1F.

What is the InChIKey of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide?

The InChIKey is KPXMAEWOCRZRHD-VBLDDASFSA-N. The full InChI is InChI=1S/C26H30F2N2OS.C22H22F2N2OS.C19H15F2NO2.C18H13F2NO.C13H12BrNO2.C6H5BF2O2.C6H6BrNO2.C4H11NOS/c1-25(2,3)24(29-32(31)26(4,5)6)23-14-19(21-15-20(27)12-13-22(21)28)17-30(23)16-18-10-8-7-9-11-18;1-22(2,3)28(27)25-13-19-11-17(20-12-18(23)9-10-21(20)24)15-26(19)14-16-7-5-4-6-8-16;1-24-19(23)18-9-14(16-10-15(20)7-8-17(16)21)12-22(18)11-13-5-3-2-4-6-13;19-15-6-7-18(20)17(9-15)14-8-16(12-22)21(11-14)10-13-4-2-1-3-5-13;1-17-13(16)12-7-11(14)9-15(12)8-10-5-3-2-4-6-10;8-4-1-2-6(9)5(3-4)7(10)11;1-10-6(9)5-2-4(7)3-8-5;1-4(2,3)7(5)6/h7-15,17H,16H2,1-6H3;4-13,15H,14H2,1-3H3;2-10,12H,11H2,1H3;1-9,11-12H,10H2;2-7,9H,8H2,1H3;1-3,10-11H;2-3,8H,1H3;5H2,1-3H3/t32-;28-;;;;;;7-/m00.....0/s1.

What are the key properties of 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide?

1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide has a molecular weight of 2259.02 g/mol, XLogP of 25.41, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropylidene]-2-methylpropane-2-sulfinamide;(S)-N-[[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(2,5-difluorophenyl)boronic acid;methyl 1-benzyl-4-bromopyrrole-2-carboxylate;methyl 1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylate;methyl 4-bromo-1H-pyrrole-2-carboxylate;(S)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 159206179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).