[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C18H25N3O7S — CID 44623864

IUPAC[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O7S/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyUQEANGJNYLXOQG-UHFFFAOYSA-N
MW427.48 g/mol
LogP0.96
Rot. Bonds7

About [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623864) has the molecular formula C18H25N3O7S and a molecular weight of 427.48 g/mol. Its IUPAC name is [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623864
Molecular FormulaC18H25N3O7S
Molecular Weight427.48 g/mol
Exact Mass427.14
IUPAC Name[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H25N3O7S/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25/h4-5,10,13H,6-9,11-12H2,1-3H3
InChIKeyUQEANGJNYLXOQG-UHFFFAOYSA-N
XLogP0.96
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 50.96
H-Bond Donors ≤ 50
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

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 44623874
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620441
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 24653200
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44623864) is [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CC(C)CN1CCN(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is UQEANGJNYLXOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25/h4-5,10,13H,6-9,11-12H2,1-3H3.
What are the key properties of [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 427.48 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).