[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

C21H22N2O5S — CID 2619101

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C21H22N2O5S/c24-20(22-16-7-3-1-4-8-16)14-28-21(25)15-11-12-19(18(13-15)23(26)27)29-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14H2,(H,22,24)
InChIKeyVSKGQFVQMWBZJC-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.35
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate

[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (PubChem CID 2619101) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
PubChem CID2619101
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
SMILESO=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCCC1
InChIInChI=1S/C21H22N2O5S/c24-20(22-16-7-3-1-4-8-16)14-28-21(25)15-11-12-19(18(13-15)23(26)27)29-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14H2,(H,22,24)
InChIKeyVSKGQFVQMWBZJC-UHFFFAOYSA-N
XLogP4.35
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.35
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-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2472627
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-oxo-2-(propylamino)ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2619020
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4029710
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781532
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-(cyclohexylamino)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378611
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
naphthalen-1-ylmethyl 3-nitro-4-phenylsulfanylbenzoate
CID 4574380
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2475790
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782149

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate (CID 2619101) is [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is O=C(COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
The InChIKey is VSKGQFVQMWBZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c24-20(22-16-7-3-1-4-8-16)14-28-21(25)15-11-12-19(18(13-15)23(26)27)29-17-9-5-2-6-10-17/h2,5-6,9-13,16H,1,3-4,7-8,14H2,(H,22,24).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate has a molecular weight of 414.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate is sourced from PubChem (CID 2619101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).