benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride

C84H80Br2Cl2F12N10O18S5 — CID 157300919

IUPACbenzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride
SMILESBrc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cl)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(F)cc1F
InChIInChI=1S/C17H14BrF2N3O3S.C17H17F2NO4S.C14H11F2NO2.C10H10ClF2NO3S.C10H11F2NO4S.C7H5BrN2.C6H5F2N.C3H7ClO2S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)14-7-4-3-6(12)8(9(7)13)10(11)15;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,14H,2,5H2,1H3;3-4,13H,2,5H2,1H3,(H,14,15);1-4H,(H,9,10);1-3H,9H2;2-3H2,1H3
InChIKeyBBWSNHIHUXZCAT-UHFFFAOYSA-N
MW2136.64 g/mol
LogP19.51
Rot. Bonds28

About benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride

benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride (PubChem CID 157300919) has the molecular formula C84H80Br2Cl2F12N10O18S5 and a molecular weight of 2136.64 g/mol. Its IUPAC name is benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride.

Molecular Properties

Compound Namebenzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride
PubChem CID157300919
Molecular FormulaC84H80Br2Cl2F12N10O18S5
Molecular Weight2136.64 g/mol
Exact Mass2132.18
IUPAC Namebenzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride
SMILESBrc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cl)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(F)cc1F
InChIInChI=1S/C17H14BrF2N3O3S.C17H17F2NO4S.C14H11F2NO2.C10H10ClF2NO3S.C10H11F2NO4S.C7H5BrN2.C6H5F2N.C3H7ClO2S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)14-7-4-3-6(12)8(9(7)13)10(11)15;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,14H,2,5H2,1H3;3-4,13H,2,5H2,1H3,(H,14,15);1-4H,(H,9,10);1-3H,9H2;2-3H2,1H3
InChIKeyBBWSNHIHUXZCAT-UHFFFAOYSA-N
XLogP19.51
TPSA452.26 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.64
LogP ≤ 519.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride with MolForge

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Related Compounds

5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,2-trifluoroethanesulfonamide;2,6-difluoro-3-(2,2,2-trifluoroethylsulfonylamino)benzoic acid
CID 161097123
N-(3-acetyl-4-fluorophenyl)propane-1-sulfonamide;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-4-fluorophenyl]propane-1-sulfonamide;N-(4-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[4-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;2-fluoro-5-(propylsulfonylamino)benzoic acid
CID 123513771
N-(2-fluoro-3-formylphenyl)propane-1-sulfonamide;N-[2-fluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(hydroxymethyl)phenyl]propane-1-sulfonamide;N-[2-fluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide;2-fluoro-3-(propylsulfonylamino)benzoic acid;5-isocyano-1H-pyrrolo[2,3-b]pyridine;methyl 2-fluoro-3-(propylsulfonylamino)benzoate
CID 157077104
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-fluorophenyl]propane-1-sulfonamide;2-fluoro-5-nitrobenzoic acid;2-fluoro-5-(propylsulfonylamino)benzoic acid;methane;methyl 5-amino-2-fluorobenzoate;methyl 2-fluoro-5-nitrobenzoate;propane-1-sulfonyl chloride
CID 157177953
5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;(4-chlorophenyl)boronic acid;bis(N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide);2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride
CID 157202983
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;methane
CID 157569768
benzyl 3-amino-6-chloro-2-fluorobenzoate;benzyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluorophenyl]propane-1-sulfonamide;4-chloro-2-fluoroaniline;6-chloro-2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoic acid;2-fluoro-3-(propylsulfonylamino)benzoyl chloride;methane
CID 157608820
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]hexane-1-sulfonamide;2,6-difluoro-3-(hexylsulfonylamino)benzoic acid;ethane;hexane-1-sulfonyl chloride;methane;methyl 3-amino-2,6-difluorobenzoate
CID 157739182
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-methylbutane-1-sulfonamide;2,6-difluoro-3-(3-methylbutylsulfonylamino)benzoic acid;methane;methyl 3-amino-2,6-difluorobenzoate;3-methylbutane-1-sulfonyl chloride
CID 157822974
5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine;N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]methanesulfonamide;dichloromethane;2,6-difluoro-3-(methanesulfonamido)benzoic acid;oxalyl dichloride
CID 157846925
5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide;N-[3-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-2-methylpropane-1-sulfonamide;N-(2,4-difluoro-3-formylphenyl)-2-methylpropane-1-sulfonamide
CID 157989377
N-(3-acetyl-2,4-difluorophenyl)propane-1-sulfonamide;1-(3-amino-2,6-difluorophenyl)ethanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride
CID 158018167

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride?
The IUPAC name of benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride (CID 157300919) is benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride.
What is the SMILES notation for benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride?
The canonical SMILES for benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride is Brc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Cl.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cl)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.Nc1ccc(F)c(C(=O)OCc2ccccc2)c1F.Nc1ccc(F)cc1F.
What is the InChIKey of benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride?
The InChIKey is BBWSNHIHUXZCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3O3S.C17H17F2NO4S.C14H11F2NO2.C10H10ClF2NO3S.C10H11F2NO4S.C7H5BrN2.C6H5F2N.C3H7ClO2S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17;1-2-10-25(22,23)20-14-9-8-13(18)15(16(14)19)17(21)24-11-12-6-4-3-5-7-12;15-10-6-7-11(17)13(16)12(10)14(18)19-8-9-4-2-1-3-5-9;1-2-5-18(16,17)14-7-4-3-6(12)8(9(7)13)10(11)15;1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4;1-2-3-7(4,5)6/h3-4,6-8,23H,2,5H2,1H3,(H,21,22);3-9,20H,2,10-11H2,1H3;1-7H,8,17H2;3-4,14H,2,5H2,1H3;3-4,13H,2,5H2,1H3,(H,14,15);1-4H,(H,9,10);1-3H,9H2;2-3H2,1H3.
What are the key properties of benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride?
benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride has a molecular weight of 2136.64 g/mol, XLogP of 19.51, 28 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2,6-difluorobenzoate;benzyl 2,6-difluoro-3-(propylsulfonylamino)benzoate;5-bromo-1H-pyrrolo[2,3-b]pyridine;N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide;2,4-difluoroaniline;2,6-difluoro-3-(propylsulfonylamino)benzoic acid;2,6-difluoro-3-(propylsulfonylamino)benzoyl chloride;propane-1-sulfonyl chloride is sourced from PubChem (CID 157300919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).