propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

C18H16ClF3N2O6S — CID 50893738

IUPACpropan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(16-8-12(18(20,21)22)6-7-15(16)19)31(28,29)14-5-3-4-13(9-14)24(26)27/h3-9,11H,10H2,1-2H3
InChIKeyOPZKZTVENFCNFC-UHFFFAOYSA-N
MW480.85 g/mol
LogP4.41
Rot. Bonds7

About propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (PubChem CID 50893738) has the molecular formula C18H16ClF3N2O6S and a molecular weight of 480.85 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
PubChem CID50893738
Molecular FormulaC18H16ClF3N2O6S
Molecular Weight480.85 g/mol
Exact Mass480.04
IUPAC Namepropan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(16-8-12(18(20,21)22)6-7-15(16)19)31(28,29)14-5-3-4-13(9-14)24(26)27/h3-9,11H,10H2,1-2H3
InChIKeyOPZKZTVENFCNFC-UHFFFAOYSA-N
XLogP4.41
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[N-(4-acetamidophenyl)sulfonyl-2-chloro-5-(trifluoromethyl)anilino]acetate
CID 50889378
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
propan-2-yl 2-[N-(benzenesulfonyl)-2,4,5-trichloroanilino]acetate
CID 50895363
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetamide
CID 50893695
methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893328
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The IUPAC name of propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (CID 50893738) is propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The canonical SMILES for propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is CC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The InChIKey is OPZKZTVENFCNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(16-8-12(18(20,21)22)6-7-15(16)19)31(28,29)14-5-3-4-13(9-14)24(26)27/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate has a molecular weight of 480.85 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-N-(3-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50893738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).