ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

C22H25N3O7S — CID 110825049

IUPACethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cccc([N+](=O)[O-])c3)c2)CC1
InChIInChI=1S/C22H25N3O7S/c1-2-32-22(27)16-9-11-24(12-10-16)33(30,31)20-8-3-5-17(13-20)21(26)15-23-18-6-4-7-19(14-18)25(28)29/h3-8,13-14,16,23H,2,9-12,15H2,1H3
InChIKeyUCJGXXSZMKYWQZ-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.85
Rot. Bonds9

About ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate

ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 110825049) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID110825049
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cccc([N+](=O)[O-])c3)c2)CC1
InChIInChI=1S/C22H25N3O7S/c1-2-32-22(27)16-9-11-24(12-10-16)33(30,31)20-8-3-5-17(13-20)21(26)15-23-18-6-4-7-19(14-18)25(28)29/h3-8,13-14,16,23H,2,9-12,15H2,1H3
InChIKeyUCJGXXSZMKYWQZ-UHFFFAOYSA-N
XLogP2.85
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 1-[3-[2-(2-methyl-5-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825083
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
ethyl 1-[3-[2-(2,4-dimethylanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825051
ethyl 1-[3-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830330
ethyl 1-[3-[2-(2,5-dimethoxyanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825075
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
ethyl 1-[3-[2-[(1,1-dioxothiolan-3-yl)amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825066
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-[3-[2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830329
ethyl 1-[3-[2-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110830414
2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824505

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 110825049) is ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(=O)CNc3cccc([N+](=O)[O-])c3)c2)CC1.
What is the InChIKey of ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is UCJGXXSZMKYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-2-32-22(27)16-9-11-24(12-10-16)33(30,31)20-8-3-5-17(13-20)21(26)15-23-18-6-4-7-19(14-18)25(28)29/h3-8,13-14,16,23H,2,9-12,15H2,1H3.
What are the key properties of ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(3-nitroanilino)acetyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 110825049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).