2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C19H18F3N3O5S — CID 110824505

IUPAC2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)16-11-14(6-7-17(16)25(27)28)23-12-18(26)13-4-3-5-15(10-13)31(29,30)24-8-1-2-9-24/h3-7,10-11,23H,1-2,8-9,12H2
InChIKeyXWAGWPZKTBMUPF-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824505) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824505
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H18F3N3O5S/c20-19(21,22)16-11-14(6-7-17(16)25(27)28)23-12-18(26)13-4-3-5-15(10-13)31(29,30)24-8-1-2-9-24/h3-7,10-11,23H,1-2,8-9,12H2
InChIKeyXWAGWPZKTBMUPF-UHFFFAOYSA-N
XLogP3.69
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828967
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
1-(3-morpholin-4-ylsulfonylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110824776
2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828974
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825049
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
CID 110828976
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110824505) is 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is XWAGWPZKTBMUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c20-19(21,22)16-11-14(6-7-17(16)25(27)28)23-12-18(26)13-4-3-5-15(10-13)31(29,30)24-8-1-2-9-24/h3-7,10-11,23H,1-2,8-9,12H2.
What are the key properties of 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 457.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).