methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate

C19H17ClF3N3O5S — CID 28589850

IUPACmethyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C19H17ClF3N3O5S/c1-31-18(28)13-5-3-12(4-6-13)10-24-25-17(27)11-26(32(2,29)30)16-9-14(19(21,22)23)7-8-15(16)20/h3-10H,11H2,1-2H3,(H,25,27)/b24-10-
InChIKeyVHLNWPHSCOGSSV-VROXFSQNSA-N
MW491.88 g/mol
LogP3.06
Rot. Bonds7

About methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 28589850) has the molecular formula C19H17ClF3N3O5S and a molecular weight of 491.88 g/mol. Its IUPAC name is methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
PubChem CID28589850
Molecular FormulaC19H17ClF3N3O5S
Molecular Weight491.88 g/mol
Exact Mass491.05
IUPAC Namemethyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C19H17ClF3N3O5S/c1-31-18(28)13-5-3-12(4-6-13)10-24-25-17(27)11-26(32(2,29)30)16-9-14(19(21,22)23)7-8-15(16)20/h3-10H,11H2,1-2H3,(H,25,27)/b24-10-
InChIKeyVHLNWPHSCOGSSV-VROXFSQNSA-N
XLogP3.06
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.06
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'}

Analyze methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6249250
tert-butyl 2-[4-[[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3448496
methyl 4-[(E)-[[2-chloro-5-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]benzoate
CID 170440273
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 43880016
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126034228
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 126034348
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6067105
N-[1-(3-bromophenyl)ethylideneamino]-2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 4242485
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 22193695
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(3,5-dimethylphenyl)acetamide
CID 22193721

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate (CID 28589850) is methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is VHLNWPHSCOGSSV-VROXFSQNSA-N. The full InChI is InChI=1S/C19H17ClF3N3O5S/c1-31-18(28)13-5-3-12(4-6-13)10-24-25-17(27)11-26(32(2,29)30)16-9-14(19(21,22)23)7-8-15(16)20/h3-10H,11H2,1-2H3,(H,25,27)/b24-10-.
What are the key properties of methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 491.88 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 28589850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).