[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

C19H20N2O7S — CID 2620590

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7S/c1-29(26,27)17-10-9-15(12-16(17)21(24)25)19(23)28-13-18(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)
InChIKeyCIBZDRXKAXSFCO-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.90
Rot. Bonds9

About [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620590) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620590
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7S/c1-29(26,27)17-10-9-15(12-16(17)21(24)25)19(23)28-13-18(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22)
InChIKeyCIBZDRXKAXSFCO-UHFFFAOYSA-N
XLogP1.90
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620480
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620623
tert-butyl 4-methylsulfonyl-3-nitrobenzoate;2-phenylethanamine
CID 70125960
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 8887030
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7569882
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 27028526
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
(1,3-dioxoisoindol-2-yl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2475853
(2-methoxyphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7638369

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620590) is [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCCCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is CIBZDRXKAXSFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-29(26,27)17-10-9-15(12-16(17)21(24)25)19(23)28-13-18(22)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 420.44 g/mol, XLogP of 1.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).