[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C14H18N2O7S — CID 2620272

IUPAC[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7S/c1-4-15(5-2)13(17)9-23-14(18)10-6-7-12(24(3,21)22)11(8-10)16(19)20/h6-8H,4-5,9H2,1-3H3
InChIKeyPWSUGKSJPAEWFQ-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.02
Rot. Bonds7

About [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620272) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620272
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCCN(CC)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O7S/c1-4-15(5-2)13(17)9-23-14(18)10-6-7-12(24(3,21)22)11(8-10)16(19)20/h6-8H,4-5,9H2,1-3H3
InChIKeyPWSUGKSJPAEWFQ-UHFFFAOYSA-N
XLogP1.02
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
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

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
(2-Oxooxolan-3-yl) 4-methylsulfonyl-3-nitrobenzoate
CID 4573708
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
[1-(2-Adamantylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640136
[2-(2-Methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2126292
[2-(3-Acetylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2437398
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3350604
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 4579441
[2-[4-(2-Cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid
CID 56643191

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620272) is [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CCN(CC)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is PWSUGKSJPAEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-4-15(5-2)13(17)9-23-14(18)10-6-7-12(24(3,21)22)11(8-10)16(19)20/h6-8H,4-5,9H2,1-3H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 358.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).