4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate

C84H85BrCl2N6O21S6 — CID 172957196

IUPAC4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1cc(Cl)ccc1Cl)c1c(C)cc(C)cc1C.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.CCCCS(=O)(=O)O/N=C(C(=N/OS(=O)(=O)CCCC)\c1ccccc1)/c1ccccc1.CS(=O)(=O)O/N=C(\C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C22H28N2O6S2.C17H17Cl2NO3S.C16H16BrNO3S.C15H13NO4S.C14H11NO5S/c1-3-5-17-31(25,26)29-23-21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24-30-32(27,28)18-6-4-2;1-10-7-11(2)17(12(3)8-10)13(4)20-23-24(21,22)16-9-14(18)5-6-15(16)19;1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-21(18,19)20-16-14(12-8-4-2-5-9-12)15(17)13-10-6-3-7-11-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h7-16H,3-6,17-18H2,1-2H3;5-9H,1-4H3;3-12H,1-2H3;2-11H,1H3;1-10H,(H,16,17)/b23-21-,24-22-;20-13+;18-16+;16-14-;15-10+
InChIKeyLYCBAMABULUGSG-DPDNGUPASA-N
MW1857.84 g/mol
LogP17.72
Rot. Bonds32

About 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate

4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate (PubChem CID 172957196) has the molecular formula C84H85BrCl2N6O21S6 and a molecular weight of 1857.84 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate
PubChem CID172957196
Molecular FormulaC84H85BrCl2N6O21S6
Molecular Weight1857.84 g/mol
Exact Mass1854.27
IUPAC Name4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate
SMILESC/C(=N\OS(=O)(=O)c1cc(Cl)ccc1Cl)c1c(C)cc(C)cc1C.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.CCCCS(=O)(=O)O/N=C(C(=N/OS(=O)(=O)CCCC)\c1ccccc1)/c1ccccc1.CS(=O)(=O)O/N=C(\C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1
InChIInChI=1S/C22H28N2O6S2.C17H17Cl2NO3S.C16H16BrNO3S.C15H13NO4S.C14H11NO5S/c1-3-5-17-31(25,26)29-23-21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24-30-32(27,28)18-6-4-2;1-10-7-11(2)17(12(3)8-10)13(4)20-23-24(21,22)16-9-14(18)5-6-15(16)19;1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-21(18,19)20-16-14(12-8-4-2-5-9-12)15(17)13-10-6-3-7-11-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h7-16H,3-6,17-18H2,1-2H3;5-9H,1-4H3;3-12H,1-2H3;2-11H,1H3;1-10H,(H,16,17)/b23-21-,24-22-;20-13+;18-16+;16-14-;15-10+
InChIKeyLYCBAMABULUGSG-DPDNGUPASA-N
XLogP17.72
TPSA388.75 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001857.84
LogP ≤ 517.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate with MolForge

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Related Compounds

[(Z)-[(2Z)-2-(benzenesulfonyloxyimino)-1,2-diphenylethylidene]amino] benzenesulfonate;(benzhydrylideneamino) 4-methylbenzenesulfonate;4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate
CID 172919771
[(E)-(3-chlorophenyl)methylideneamino] 4-methylbenzenesulfonate
CID 131848798
[[cyano(phenyl)methylidene]amino] butane-1-sulfonate
CID 87424810
[(E)-[2-[4-(2-hydroxypropoxy)naphthalen-1-yl]-2-oxo-1-phenylethylidene]amino] 4-methylbenzenesulfonate
CID 164755718
(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678628
[[1-(3-chloro-4-methylphenyl)-2,2,2-trifluoroethylidene]amino] phenylmethanesulfonate
CID 156769968
4-[(E)-2-cyano-2-(2,5-dichlorophenyl)sulfonylethenyl]benzoic acid
CID 9109903
[(Z)-[1-[3-(C,N-dimethylcarbonimidoyl)phenyl]-2,2,2-trifluoroethylidene]amino] 4-methylbenzenesulfonate
CID 172963344
[[1-(9H-fluoren-2-yl)-2,2,2-trifluoroethylidene]amino] butane-1-sulfonate
CID 76679356
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
2-(2,5-dichlorophenyl)sulfonyl-1-phenylpropan-1-one
CID 64644275
4-chloro-3-(2-methylphenoxy)sulfonylbenzoic acid
CID 45413640

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate?
The IUPAC name of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate (CID 172957196) is 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate?
The canonical SMILES for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate is C/C(=N\OS(=O)(=O)c1cc(Cl)ccc1Cl)c1c(C)cc(C)cc1C.CC(C)/C(=N\OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1.CCCCS(=O)(=O)O/N=C(C(=N/OS(=O)(=O)CCCC)\c1ccccc1)/c1ccccc1.CS(=O)(=O)O/N=C(\C(=O)c1ccccc1)c1ccccc1.O=C(O)c1ccc(S(=O)(=O)O/N=C/c2ccccc2)cc1.
What is the InChIKey of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate?
The InChIKey is LYCBAMABULUGSG-DPDNGUPASA-N. The full InChI is InChI=1S/C22H28N2O6S2.C17H17Cl2NO3S.C16H16BrNO3S.C15H13NO4S.C14H11NO5S/c1-3-5-17-31(25,26)29-23-21(19-13-9-7-10-14-19)22(20-15-11-8-12-16-20)24-30-32(27,28)18-6-4-2;1-10-7-11(2)17(12(3)8-10)13(4)20-23-24(21,22)16-9-14(18)5-6-15(16)19;1-12(2)16(13-6-4-3-5-7-13)18-21-22(19,20)15-10-8-14(17)9-11-15;1-21(18,19)20-16-14(12-8-4-2-5-9-12)15(17)13-10-6-3-7-11-13;16-14(17)12-6-8-13(9-7-12)21(18,19)20-15-10-11-4-2-1-3-5-11/h7-16H,3-6,17-18H2,1-2H3;5-9H,1-4H3;3-12H,1-2H3;2-11H,1H3;1-10H,(H,16,17)/b23-21-,24-22-;20-13+;18-16+;16-14-;15-10+.
What are the key properties of 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate?
4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate has a molecular weight of 1857.84 g/mol, XLogP of 17.72, 32 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]oxysulfonylbenzoic acid;[(Z)-[(2Z)-2-butylsulfonyloxyimino-1,2-diphenylethylidene]amino] butane-1-sulfonate;[(E)-(2-methyl-1-phenylpropylidene)amino] 4-bromobenzenesulfonate;[(Z)-(2-oxo-1,2-diphenylethylidene)amino] methanesulfonate;[(E)-1-(2,4,6-trimethylphenyl)ethylideneamino] 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 172957196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).