[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate

C20H20ClN3O7S — CID 2616621

IUPAC[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20ClN3O7S/c21-18-12-15(24(27)28)6-9-17(18)20(26)31-13-19(25)22-14-4-7-16(8-5-14)32(29,30)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,25)
InChIKeySMFMHNCGKRUUPW-UHFFFAOYSA-N
MW481.91 g/mol
LogP3.22
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate

[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616621) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616621
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20ClN3O7S/c21-18-12-15(24(27)28)6-9-17(18)20(26)31-13-19(25)22-14-4-7-16(8-5-14)32(29,30)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,25)
InChIKeySMFMHNCGKRUUPW-UHFFFAOYSA-N
XLogP3.22
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bromoanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616550
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloro-5-nitrobenzoate
CID 5065869
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 42962839
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 16528404

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate (CID 2616621) is [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is SMFMHNCGKRUUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c21-18-12-15(24(27)28)6-9-17(18)20(26)31-13-19(25)22-14-4-7-16(8-5-14)32(29,30)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2,(H,22,25).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate?
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate has a molecular weight of 481.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).