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

C17H20N2O8S — CID 2475979

IUPAC[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8S/c1-28(25,26)14-8-7-12(9-13(14)19(23)24)17(22)27-10-15(20)18-16(21)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,18,20,21)
InChIKeyLEYNGEDUUFUPRM-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.38
Rot. Bonds6

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

[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2475979) has the molecular formula C17H20N2O8S and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2475979
Molecular FormulaC17H20N2O8S
Molecular Weight412.42 g/mol
Exact Mass412.09
IUPAC Name[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O8S/c1-28(25,26)14-8-7-12(9-13(14)19(23)24)17(22)27-10-15(20)18-16(21)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,18,20,21)
InChIKeyLEYNGEDUUFUPRM-UHFFFAOYSA-N
XLogP1.38
TPSA149.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.38
H-Bond Donors ≤ 51
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-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
[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
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 3987014
4-[[2-(Cyclohexylamino)-2-oxoethyl]thio]-3-nitrobenzoic acid methyl ester
CID 4615989
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[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-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2475979) is [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is LEYNGEDUUFUPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O8S/c1-28(25,26)14-8-7-12(9-13(14)19(23)24)17(22)27-10-15(20)18-16(21)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,18,20,21).
What are the key properties of [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 412.42 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2475979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).