[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C38H34N4O8S2 — CID 6151740

IUPAC[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)C(Cc3ccccc3)C(=O)N/N=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34N4O8S2/c1-27-8-20-34(21-9-27)51(45,46)49-32-16-12-30(13-17-32)25-39-41-37(43)36(24-29-6-4-3-5-7-29)38(44)42-40-26-31-14-18-33(19-15-31)50-52(47,48)35-22-10-28(2)11-23-35/h3-23,25-26,36H,24H2,1-2H3,(H,41,43)(H,42,44)/b39-25-,40-26-
InChIKeySZCKVEQBTVOTNS-QASZCPKBSA-N
MW738.84 g/mol
LogP5.30
Rot. Bonds14

About [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6151740) has the molecular formula C38H34N4O8S2 and a molecular weight of 738.84 g/mol. Its IUPAC name is [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6151740
Molecular FormulaC38H34N4O8S2
Molecular Weight738.84 g/mol
Exact Mass738.18
IUPAC Name[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)C(Cc3ccccc3)C(=O)N/N=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34N4O8S2/c1-27-8-20-34(21-9-27)51(45,46)49-32-16-12-30(13-17-32)25-39-41-37(43)36(24-29-6-4-3-5-7-29)38(44)42-40-26-31-14-18-33(19-15-31)50-52(47,48)35-22-10-28(2)11-23-35/h3-23,25-26,36H,24H2,1-2H3,(H,41,43)(H,42,44)/b39-25-,40-26-
InChIKeySZCKVEQBTVOTNS-QASZCPKBSA-N
XLogP5.30
TPSA169.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.84
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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_1', 'substructure': 'N/A'}

Analyze [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 44591870
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
2-[(4-methylphenyl)sulfonylamino]-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylpropanamide
CID 3293837
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 5194053
2-ethyl-N,N'-bis[(E)-(4-methylphenyl)methylideneamino]propanediamide
CID 45356627
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 6151740) is [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N\NC(=O)C(Cc3ccccc3)C(=O)N/N=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is SZCKVEQBTVOTNS-QASZCPKBSA-N. The full InChI is InChI=1S/C38H34N4O8S2/c1-27-8-20-34(21-9-27)51(45,46)49-32-16-12-30(13-17-32)25-39-41-37(43)36(24-29-6-4-3-5-7-29)38(44)42-40-26-31-14-18-33(19-15-31)50-52(47,48)35-22-10-28(2)11-23-35/h3-23,25-26,36H,24H2,1-2H3,(H,41,43)(H,42,44)/b39-25-,40-26-.
What are the key properties of [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 738.84 g/mol, XLogP of 5.30, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6151740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).