N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride

C86H101B4Cl2F14N15O14S3 — CID 172921763

About N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride

N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride (PubChem CID 172921763) has the molecular formula C86H101B4Cl2F14N15O14S3 and a molecular weight of 2045.17 g/mol. Its IUPAC name is N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride.

Molecular Properties

• Compound Name: N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride
• PubChem CID: 172921763
• Molecular Formula: C86H101B4Cl2F14N15O14S3
• Molecular Weight: 2045.17 g/mol
• Exact Mass: 2043.63
• IUPAC Name: N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride
• SMILES: C=CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.CB(O)NCc1cccc(N/N=C(\Cl)C(F)(F)F)c1.CB(O)NCc1cccc(N/N=C(\OS(=O)(=O)c2ccccc2)C(F)(F)F)c1.CB(O)NCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.CB(O)NCc1cccc(NNC(=O)C(F)(F)F)c1.CC[NH+](C(C)C)C(C)C.[Cl-]
• InChI: InChI=1S/C26H25BF4N4O4S.C16H17BF3N3O4S.C16H14FNO3S.C10H12BClF3N3O.C10H13BF3N3O2.C8H19N.ClH/c1-27(37)32-15-16-6-5-7-18(12-16)35-22(14-24(34-35)26(29,30)31)25(36)33-21-11-10-17(13-20(21)28)19-8-3-4-9-23(19)40(2,38)39;1-17(24)21-11-12-6-5-7-13(10-12)22-23-15(16(18,19)20)27-28(25,26)14-8-3-2-4-9-14;1-3-16(19)18-14-9-8-11(10-13(14)17)12-6-4-5-7-15(12)22(2,20)21;1-11(19)16-6-7-3-2-4-8(5-7)17-18-9(12)10(13,14)15;1-11(19)15-6-7-3-2-4-8(5-7)16-17-9(18)10(12,13)14;1-6-9(7(2)3)8(4)5;/h3-13,22,32,37H,14-15H2,1-2H3,(H,33,36);2-10,21-22,24H,11H2,1H3;3-10H,1H2,2H3,(H,18,19);2-5,16-17,19H,6H2,1H3;2-5,15-16,19H,6H2,1H3,(H,17,18);7-8H,6H2,1-5H3;1H/b;23-15-;;18-9-
• InChIKey: DCWKNVRWOWGIGA-XVBKGBQKSA-N
• XLogP: 10.85
• TPSA: 408.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.17
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride?

The IUPAC name of N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride (CID 172921763) is N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride.

What is the SMILES notation for N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride?

The canonical SMILES for N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride is C=CC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F.CB(O)NCc1cccc(N/N=C(\Cl)C(F)(F)F)c1.CB(O)NCc1cccc(N/N=C(\OS(=O)(=O)c2ccccc2)C(F)(F)F)c1.CB(O)NCc1cccc(N2N=C(C(F)(F)F)CC2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)c1.CB(O)NCc1cccc(NNC(=O)C(F)(F)F)c1.CC[NH+](C(C)C)C(C)C.[Cl-].

What is the InChIKey of N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride?

The InChIKey is DCWKNVRWOWGIGA-XVBKGBQKSA-N. The full InChI is InChI=1S/C26H25BF4N4O4S.C16H17BF3N3O4S.C16H14FNO3S.C10H12BClF3N3O.C10H13BF3N3O2.C8H19N.ClH/c1-27(37)32-15-16-6-5-7-18(12-16)35-22(14-24(34-35)26(29,30)31)25(36)33-21-11-10-17(13-20(21)28)19-8-3-4-9-23(19)40(2,38)39;1-17(24)21-11-12-6-5-7-13(10-12)22-23-15(16(18,19)20)27-28(25,26)14-8-3-2-4-9-14;1-3-16(19)18-14-9-8-11(10-13(14)17)12-6-4-5-7-15(12)22(2,20)21;1-11(19)16-6-7-3-2-4-8(5-7)17-18-9(12)10(13,14)15;1-11(19)15-6-7-3-2-4-8(5-7)16-17-9(18)10(12,13)14;1-6-9(7(2)3)8(4)5;/h3-13,22,32,37H,14-15H2,1-2H3,(H,33,36);2-10,21-22,24H,11H2,1H3;3-10H,1H2,2H3,(H,18,19);2-5,16-17,19H,6H2,1H3;2-5,15-16,19H,6H2,1H3,(H,17,18);7-8H,6H2,1-5H3;1H/b;23-15-;;18-9-;;;.

What are the key properties of N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride?

N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride has a molecular weight of 2045.17 g/mol, XLogP of 10.85, 32 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2Z)-2-[1-(benzenesulfonyloxy)-2,2,2-trifluoroethylidene]hydrazinyl]phenyl]methyl]-methylboronamidic acid;N-[[3-[(2Z)-2-(1-chloro-2,2,2-trifluoroethylidene)hydrazinyl]phenyl]methyl]-methylboronamidic acid;ethyl-di(propan-2-yl)azanium;N-[[3-[3-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]phenyl]methyl]-methylboronamidic acid;N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]prop-2-enamide;methyl-N-[[3-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]methyl]boronamidic acid;chloride is sourced from PubChem (CID 172921763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).