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

C22H31N3O7S — CID 44623849

IUPAC[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyLGWGRZMOWLHHDN-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.27
Rot. Bonds8

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

[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 44623849) has the molecular formula C22H31N3O7S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID44623849
Molecular FormulaC22H31N3O7S
Molecular Weight481.57 g/mol
Exact Mass481.19
IUPAC Name[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyLGWGRZMOWLHHDN-UHFFFAOYSA-N
XLogP2.27
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.27
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

[(Adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
CID 5184800
[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
[1-(2-Adamantylamino)-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 44640137
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 3404832

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 44623849) is [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCN(CCC3CCCCC3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is LGWGRZMOWLHHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7S/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17/h7-8,15,17H,2-6,9-14,16H2,1H3.
What are the key properties of [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 481.57 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 44623849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).