(S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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

C87H83BBr2F8N8O11S2 — CID 158483773

IUPAC(S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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
SMILESCC(C)(C)[S@](=O)N=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.CC(C)(N)[S@@](N)=O.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
InChIInChI=1S/C22H22F2N2OS.C19H15F2NO2.C18H13F2NO.C13H12BrNO2.C6H5BF2O2.C6H6BrNO2.C3H10N2OS/c1-22(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;1-3(2,4)7(5)6/h4-13,15H,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;4-5H2,1-2H3/t28-;;;;;;7-/m0.....0/s1
InChIKeyHHVKMFXXTDDLTR-UOUXNRRISA-N
MW1803.40 g/mol
LogP17.52
Rot. Bonds19

About (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 (PubChem CID 158483773) has the molecular formula C87H83BBr2F8N8O11S2 and a molecular weight of 1803.40 g/mol. Its IUPAC name is (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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.

Molecular Properties

Compound Name(S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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
PubChem CID158483773
Molecular FormulaC87H83BBr2F8N8O11S2
Molecular Weight1803.40 g/mol
Exact Mass1800.40
IUPAC Name(S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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
SMILESCC(C)(C)[S@](=O)N=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.CC(C)(N)[S@@](N)=O.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
InChIInChI=1S/C22H22F2N2OS.C19H15F2NO2.C18H13F2NO.C13H12BrNO2.C6H5BF2O2.C6H6BrNO2.C3H10N2OS/c1-22(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;1-3(2,4)7(5)6/h4-13,15H,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;4-5H2,1-2H3/t28-;;;;;;7-/m0.....0/s1
InChIKeyHHVKMFXXTDDLTR-UOUXNRRISA-N
XLogP17.52
TPSA270.48 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001803.40
LogP ≤ 517.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

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Related Compounds

CID 158545781
CID 158545781
CID 160786972
CID 160786972
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropan-1-amine;(S)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-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 157225455
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(S)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-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 157570573
CID 158069837
CID 158069837
magnesium;acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;3-(4-bromophenyl)-6,7-difluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;6,7-difluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]-4,5-difluoropyrrole-2-carboxylate;ethyl 4,5-difluoro-1H-pyrrole-2-carboxylate;ethyl 4-fluoro-1H-pyrrole-2-carboxylate;methyl 4-(6,7-difluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158154126
CID 158290296
CID 158290296
CID 158402216
CID 158402216
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
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 160402716
sodium;3-bromo-1-(4-methylphenyl)sulfonylindole;5-(6-fluoro-1H-indol-4-yl)-3-(3H-inden-1-yl)-4-propan-2-yl-1H-pyrrole-2-carboxylic acid;methyl 3-bromo-5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylate;methyl 5-[6-fluoro-1-(4-methylphenyl)sulfonylindol-4-yl]-4-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;hydroxide
CID 161102615
1-benzyl-2-[(E)-2-[(R)-tert-butylsulfinyl]ethenyl]-4-(2,5-difluorophenyl)pyrrole;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid;(S)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-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 161583593

Frequently Asked Questions

What is the IUPAC name of (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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?
The IUPAC name of (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 (CID 158483773) is (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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.
What is the SMILES notation for (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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?
The canonical SMILES for (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 is CC(C)(C)[S@](=O)N=Cc1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1.CC(C)(N)[S@@](N)=O.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 (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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?
The InChIKey is HHVKMFXXTDDLTR-UOUXNRRISA-N. The full InChI is InChI=1S/C22H22F2N2OS.C19H15F2NO2.C18H13F2NO.C13H12BrNO2.C6H5BF2O2.C6H6BrNO2.C3H10N2OS/c1-22(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;1-3(2,4)7(5)6/h4-13,15H,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;4-5H2,1-2H3/t28-;;;;;;7-/m0.....0/s1.
What are the key properties of (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 has a molecular weight of 1803.40 g/mol, XLogP of 17.52, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-aminopropane-2-sulfinamide;1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carbaldehyde;(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 is sourced from PubChem (CID 158483773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).