propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate

C17H16Cl3NO4S — CID 50895363

IUPACpropan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16Cl3NO4S/c1-11(2)25-17(22)10-21(16-9-14(19)13(18)8-15(16)20)26(23,24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyXEMGBTFLTKJCCV-UHFFFAOYSA-N
MW436.74 g/mol
LogP4.79
Rot. Bonds6

About propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate

propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate (PubChem CID 50895363) has the molecular formula C17H16Cl3NO4S and a molecular weight of 436.74 g/mol. Its IUPAC name is propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
PubChem CID50895363
Molecular FormulaC17H16Cl3NO4S
Molecular Weight436.74 g/mol
Exact Mass434.99
IUPAC Namepropan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16Cl3NO4S/c1-11(2)25-17(22)10-21(16-9-14(19)13(18)8-15(16)20)26(23,24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKeyXEMGBTFLTKJCCV-UHFFFAOYSA-N
XLogP4.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[N-(benzenesulfonyl)-2-fluoroanilino]acetate
CID 50890112
2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetamide
CID 50895400
propan-2-yl 2-(2-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890448
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
propan-2-yl 2-(2-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50893485
propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
CID 50889378
propan-2-yl 2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50891408
propan-2-yl 2-[(2,5-dichlorophenyl)sulfonyl-naphthalen-1-ylamino]acetate
CID 50893883
propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893738
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate?
The IUPAC name of propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate (CID 50895363) is propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate.
What is the SMILES notation for propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate?
The canonical SMILES for propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate is CC(C)OC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate?
The InChIKey is XEMGBTFLTKJCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO4S/c1-11(2)25-17(22)10-21(16-9-14(19)13(18)8-15(16)20)26(23,24)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate?
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate has a molecular weight of 436.74 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate is sourced from PubChem (CID 50895363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).