tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

C28H27ClF3N3O6S — CID 4198763

IUPACtert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27ClF3N3O6S/c1-27(2,3)41-26(37)18-40-21-12-9-19(10-13-21)16-33-34-25(36)17-35(42(38,39)22-7-5-4-6-8-22)20-11-14-24(29)23(15-20)28(30,31)32/h4-16H,17-18H2,1-3H3,(H,34,36)
InChIKeyVAMUWZZSTKZXKF-UHFFFAOYSA-N
MW626.05 g/mol
LogP5.42
Rot. Bonds10

About tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate

tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4198763) has the molecular formula C28H27ClF3N3O6S and a molecular weight of 626.05 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4198763
Molecular FormulaC28H27ClF3N3O6S
Molecular Weight626.05 g/mol
Exact Mass625.13
IUPAC Nametert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H27ClF3N3O6S/c1-27(2,3)41-26(37)18-40-21-12-9-19(10-13-21)16-33-34-25(36)17-35(42(38,39)22-7-5-4-6-8-22)20-11-14-24(29)23(15-20)28(30,31)32/h4-16H,17-18H2,1-3H3,(H,34,36)
InChIKeyVAMUWZZSTKZXKF-UHFFFAOYSA-N
XLogP5.42
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.05
LogP ≤ 55.42
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-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
[4-[(Z)-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 98107956
tert-butyl 2-[4-[(Z)-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535267
tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535033
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(Z)-(4-butoxyphenyl)methylideneamino]acetamide
CID 124542800
tert-butyl 2-[4-[[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3448496
N-(anthracen-9-ylmethylideneamino)-2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 3829929
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-(4-octoxyphenyl)methylideneamino]acetamide
CID 21212109
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3714300
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091439
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126191452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4198763) is tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=NNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is VAMUWZZSTKZXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N3O6S/c1-27(2,3)41-26(37)18-40-21-12-9-19(10-13-21)16-33-34-25(36)17-35(42(38,39)22-7-5-4-6-8-22)20-11-14-24(29)23(15-20)28(30,31)32/h4-16H,17-18H2,1-3H3,(H,34,36).
What are the key properties of tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate?
tert-butyl 2-[4-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 626.05 g/mol, XLogP of 5.42, 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-[[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4198763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).