[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate

C18H25FN2O6S — CID 11918196

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CONS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O6S/c1-12-4-3-5-16(13(12)2)20-17(22)10-26-18(23)11-27-21-28(24,25)15-8-6-14(19)7-9-15/h6-9,12-13,16,21H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-/m1/s1
InChIKeyBZBDPXNBTSNIMV-XJKCOSOUSA-N
MW416.47 g/mol
LogP1.52
Rot. Bonds8

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate (PubChem CID 11918196) has the molecular formula C18H25FN2O6S and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
PubChem CID11918196
Molecular FormulaC18H25FN2O6S
Molecular Weight416.47 g/mol
Exact Mass416.14
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CONS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN2O6S/c1-12-4-3-5-16(13(12)2)20-17(22)10-26-18(23)11-27-21-28(24,25)15-8-6-14(19)7-9-15/h6-9,12-13,16,21H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-/m1/s1
InChIKeyBZBDPXNBTSNIMV-XJKCOSOUSA-N
XLogP1.52
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 7883785
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 11914891
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 11919685
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 11911086
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 11924257
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848709
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 11917258
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7377024
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 11917580
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 2434553
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-methoxyphenyl)propanamide
CID 25041867

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate (CID 11918196) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate is C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CONS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate?
The InChIKey is BZBDPXNBTSNIMV-XJKCOSOUSA-N. The full InChI is InChI=1S/C18H25FN2O6S/c1-12-4-3-5-16(13(12)2)20-17(22)10-26-18(23)11-27-21-28(24,25)15-8-6-14(19)7-9-15/h6-9,12-13,16,21H,3-5,10-11H2,1-2H3,(H,20,22)/t12-,13-,16-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate has a molecular weight of 416.47 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]oxyacetate is sourced from PubChem (CID 11918196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).