(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate

C34H32Cl2N6O10S2-2 — CID 172937867

IUPAC(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate
SMILESCC(=O)/C(=N/Nc1ccc(-c2ccc(N/N=C(/C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C32H26Cl2N6O4.2CH4O3S/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24;2*1-5(2,3)4/h3-18,37-38H,1-2H3,(H,35,43)(H,36,44);2*1H3,(H,2,3,4)/p-2/b39-29-,40-30-;;
InChIKeyCESKRSRROFTXNG-MIFQHZBQSA-L
MW819.70 g/mol
LogP4.97
Rot. Bonds11

About (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate

(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate (PubChem CID 172937867) has the molecular formula C34H32Cl2N6O10S2-2 and a molecular weight of 819.70 g/mol. Its IUPAC name is (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate.

Molecular Properties

Compound Name(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate
PubChem CID172937867
Molecular FormulaC34H32Cl2N6O10S2-2
Molecular Weight819.70 g/mol
Exact Mass818.10
IUPAC Name(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate
SMILESCC(=O)/C(=N/Nc1ccc(-c2ccc(N/N=C(/C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C32H26Cl2N6O4.2CH4O3S/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24;2*1-5(2,3)4/h3-18,37-38H,1-2H3,(H,35,43)(H,36,44);2*1H3,(H,2,3,4)/p-2/b39-29-,40-30-;;
InChIKeyCESKRSRROFTXNG-MIFQHZBQSA-L
XLogP4.97
TPSA255.52 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.70
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate with MolForge

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Related Compounds

lithium;cobalt;bis((2E)-2-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-3-oxo-N-phenylbutanamide)
CID 91809160
(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 5397931
(2Z)-2-[(4-hydroxyphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 156630908
dimethyl 2-[2-[1-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]-3-chloroanilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]benzene-1,4-dicarboxylate
CID 73197731
(2Z)-3-amino-2-[(2,3-dichlorophenyl)hydrazinylidene]-N-phenyl-3-sulfanylidenepropanamide
CID 6223201
(Z)-2-[[4-[4-[2-(1-anilino-3-oxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-methylphenyl]diazenyl]-3-hydroxy-N-(4-methoxyphenyl)but-2-enamide
CID 163725955
(2Z,3E)-2-hydroxyimino-3-oxidoimino-N-phenylbutanamide
CID 135764917
3-chloro-4-(methanesulfonamido)-N-phenylbenzamide
CID 38014443
ethyl (2E)-2-[[2-chloro-4-[3-chloro-4-[(2E)-2-(1-ethoxy-1-oxopropan-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]propanoate
CID 177479961
3-[(2Z)-2-[1-[4-[[(2Z)-2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]-4-methoxycarbonylbenzoic acid
CID 88947659
2-[(4-aminoperoxy-2-hydroxyphenyl)hydrazinylidene]-3-imino-N-phenylbutanamide
CID 135972063
sodium anilino(oxo)methanesulfonate
CID 88638376

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate?
The IUPAC name of (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate (CID 172937867) is (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate.
What is the SMILES notation for (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate?
The canonical SMILES for (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate is CC(=O)/C(=N/Nc1ccc(-c2ccc(N/N=C(/C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate?
The InChIKey is CESKRSRROFTXNG-MIFQHZBQSA-L. The full InChI is InChI=1S/C32H26Cl2N6O4.2CH4O3S/c1-19(41)29(31(43)35-23-9-5-3-6-10-23)39-37-27-15-13-21(17-25(27)33)22-14-16-28(26(34)18-22)38-40-30(20(2)42)32(44)36-24-11-7-4-8-12-24;2*1-5(2,3)4/h3-18,37-38H,1-2H3,(H,35,43)(H,36,44);2*1H3,(H,2,3,4)/p-2/b39-29-,40-30-;;.
What are the key properties of (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate?
(2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate has a molecular weight of 819.70 g/mol, XLogP of 4.97, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[4-[(2Z)-2-(1-anilino-1,3-dioxobutan-2-ylidene)hydrazinyl]-3-chlorophenyl]-2-chlorophenyl]hydrazinylidene]-3-oxo-N-phenylbutanamide;methanesulfonate is sourced from PubChem (CID 172937867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).