tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C29H30F3N3O6S — CID 124535033

IUPACtert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H30F3N3O6S/c1-20-8-14-25(15-9-20)42(38,39)35(23-7-5-6-22(16-23)29(30,31)32)18-26(36)34-33-17-21-10-12-24(13-11-21)40-19-27(37)41-28(2,3)4/h5-17H,18-19H2,1-4H3,(H,34,36)/b33-17-
InChIKeyAGZYNFOEYPSKEE-FZPRHHONSA-N
MW605.64 g/mol
LogP5.08
Rot. Bonds10

About tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 124535033) has the molecular formula C29H30F3N3O6S and a molecular weight of 605.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID124535033
Molecular FormulaC29H30F3N3O6S
Molecular Weight605.64 g/mol
Exact Mass605.18
IUPAC Nametert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H30F3N3O6S/c1-20-8-14-25(15-9-20)42(38,39)35(23-7-5-6-22(16-23)29(30,31)32)18-26(36)34-33-17-21-10-12-24(13-11-21)40-19-27(37)41-28(2,3)4/h5-17H,18-19H2,1-4H3,(H,34,36)/b33-17-
InChIKeyAGZYNFOEYPSKEE-FZPRHHONSA-N
XLogP5.08
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4198763
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126191452
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 124535450
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 124535099
tert-butyl 2-[4-[[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3448496
methyl 2-[4-[(Z)-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94838392
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126190758
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124596762
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 124535033) is tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OCC(=O)OC(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is AGZYNFOEYPSKEE-FZPRHHONSA-N. The full InChI is InChI=1S/C29H30F3N3O6S/c1-20-8-14-25(15-9-20)42(38,39)35(23-7-5-6-22(16-23)29(30,31)32)18-26(36)34-33-17-21-10-12-24(13-11-21)40-19-27(37)41-28(2,3)4/h5-17H,18-19H2,1-4H3,(H,34,36)/b33-17-.
What are the key properties of tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 605.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124535033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).