methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate

C18H25N3O5S — CID 3956165

IUPACmethyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H25N3O5S/c1-26-18(23)15-10-8-14(9-11-15)12-19-20-17(22)13-21(27(2,24)25)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,20,22)
InChIKeyCWLZWEBJHRDZGO-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 3956165) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID3956165
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Namemethyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=NNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H25N3O5S/c1-26-18(23)15-10-8-14(9-11-15)12-19-20-17(22)13-21(27(2,24)25)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,20,22)
InChIKeyCWLZWEBJHRDZGO-UHFFFAOYSA-N
XLogP1.52
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[cyclohexyl(methylsulfonyl)amino]-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 124551357
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
N-[(E)-(3-bromophenyl)methylideneamino]-2-[cyclohexyl(methylsulfonyl)amino]acetamide
CID 124553692
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
methyl 4-[(Z)-(cyclohexanecarbonylhydrazinylidene)methyl]benzoate
CID 6020609
methyl 3-[[2-[cycloheptyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113153154
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135580382
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6378342
N-[(4-tert-butylphenyl)methylideneamino]-2-[cyclohexyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 4575278
methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 28589850
methyl 4-[(Z)-[[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoate
CID 92513082
methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
CID 19615891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate (CID 3956165) is methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(C=NNC(=O)CN(C2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is CWLZWEBJHRDZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-26-18(23)15-10-8-14(9-11-15)12-19-20-17(22)13-21(27(2,24)25)16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 395.48 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[cyclohexyl(methylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 3956165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).