methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate

C16H20N2O5S — CID 4615989

IUPACmethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5S/c1-23-16(20)11-7-8-14(13(9-11)18(21)22)24-10-15(19)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,19)
InChIKeyRULRIFKPXKSRTF-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.92
Rot. Bonds6

About methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate

methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (PubChem CID 4615989) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
PubChem CID4615989
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5S/c1-23-16(20)11-7-8-14(13(9-11)18(21)22)24-10-15(19)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,19)
InChIKeyRULRIFKPXKSRTF-UHFFFAOYSA-N
XLogP2.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(Cyclohexanecarbonylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2475979
Methyl 4-(cyclohexylthio)-3-nitrobenzoate
CID 726125
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
[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
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
[2-Oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4537490
Methyl 4-{[2-(benzylamino)-2-oxoethyl]thio}-3-nitrobenzoate
CID 4615996
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24983096
4-[2-(Cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2555488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate (CID 4615989) is methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(SCC(=O)NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
The InChIKey is RULRIFKPXKSRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-23-16(20)11-7-8-14(13(9-11)18(21)22)24-10-15(19)17-12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3,(H,17,19).
What are the key properties of methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate?
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate has a molecular weight of 352.41 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 4615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).