[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

C33H27N3O5S — CID 3824985

IUPAC[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3c(OC(=O)c4cccc(C)c4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C33H27N3O5S/c1-22-10-17-28(18-11-22)42(39,40)36-27-15-12-25(13-16-27)32(37)35-34-21-30-29-9-4-3-7-24(29)14-19-31(30)41-33(38)26-8-5-6-23(2)20-26/h3-21,36H,1-2H3,(H,35,37)
InChIKeyMEMWACLOQJWXMT-UHFFFAOYSA-N
MW577.66 g/mol
LogP6.24
Rot. Bonds8

About [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate

[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (PubChem CID 3824985) has the molecular formula C33H27N3O5S and a molecular weight of 577.66 g/mol. Its IUPAC name is [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
PubChem CID3824985
Molecular FormulaC33H27N3O5S
Molecular Weight577.66 g/mol
Exact Mass577.17
IUPAC Name[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3c(OC(=O)c4cccc(C)c4)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C33H27N3O5S/c1-22-10-17-28(18-11-22)42(39,40)36-27-15-12-25(13-16-27)32(37)35-34-21-30-29-9-4-3-7-24(29)14-19-31(30)41-33(38)26-8-5-6-23(2)20-26/h3-21,36H,1-2H3,(H,35,37)
InChIKeyMEMWACLOQJWXMT-UHFFFAOYSA-N
XLogP6.24
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate with MolForge

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Related Compounds

[1-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 5237201
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3714949
[1-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 6034998
[1-[[(3-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-ethoxybenzoate
CID 3702241
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 3871773
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6264639
[2-ethoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4218556
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[1-[(benzoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 3442368
[2-methoxy-4-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3352220
[1-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate
CID 45054712

Frequently Asked Questions

What is the IUPAC name of [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The IUPAC name of [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate (CID 3824985) is [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate.
What is the SMILES notation for [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The canonical SMILES for [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NN=Cc3c(OC(=O)c4cccc(C)c4)ccc4ccccc34)cc2)cc1.
What is the InChIKey of [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
The InChIKey is MEMWACLOQJWXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5S/c1-22-10-17-28(18-11-22)42(39,40)36-27-15-12-25(13-16-27)32(37)35-34-21-30-29-9-4-3-7-24(29)14-19-31(30)41-33(38)26-8-5-6-23(2)20-26/h3-21,36H,1-2H3,(H,35,37).
What are the key properties of [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate?
[1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate has a molecular weight of 577.66 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl] 3-methylbenzoate is sourced from PubChem (CID 3824985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).