[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C24H22BrN3O5S — CID 3636884

IUPAC[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H22BrN3O5S/c1-16-7-10-20(11-8-16)34(31,32)27-15-23(29)28-26-14-18-13-19(25)9-12-22(18)33-24(30)21-6-4-3-5-17(21)2/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeyYGLZRKANDZCCGS-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.71
Rot. Bonds8

About [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 3636884) has the molecular formula C24H22BrN3O5S and a molecular weight of 544.43 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID3636884
Molecular FormulaC24H22BrN3O5S
Molecular Weight544.43 g/mol
Exact Mass543.05
IUPAC Name[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H22BrN3O5S/c1-16-7-10-20(11-8-16)34(31,32)27-15-23(29)28-26-14-18-13-19(25)9-12-22(18)33-24(30)21-6-4-3-5-17(21)2/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeyYGLZRKANDZCCGS-UHFFFAOYSA-N
XLogP3.71
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.71
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'}

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Related Compounds

[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
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CID 92534259
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 4585319
[4-bromo-2-[(Z)-(octadecanoylhydrazinylidene)methyl]phenyl] 2-methylbenzoate
CID 6073966
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
[4-bromo-2-[[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3404303
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-bromo-2-[(E)-[[2-(3-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055123
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
[4-bromo-2-[(E)-[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 51060688
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 3636884) is [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccc(S(=O)(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1.
What is the InChIKey of [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is YGLZRKANDZCCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O5S/c1-16-7-10-20(11-8-16)34(31,32)27-15-23(29)28-26-14-18-13-19(25)9-12-22(18)33-24(30)21-6-4-3-5-17(21)2/h3-14,27H,15H2,1-2H3,(H,28,29).
What are the key properties of [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 544.43 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 3636884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).