[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

C18H23N3O5S — CID 7653370

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H23N3O5S/c1-13-6-2-4-8-15(13)21-17(22)12-26-18(23)11-20-27(24,25)16-9-5-3-7-14(16)10-19/h3,5,7,9,13,15,20H,2,4,6,8,11-12H2,1H3,(H,21,22)/t13-,15+/m1/s1
InChIKeyHTZNJKKGKKRJHY-HIFRSBDPSA-N
MW393.47 g/mol
LogP1.07
Rot. Bonds7

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (PubChem CID 7653370) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
PubChem CID7653370
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C18H23N3O5S/c1-13-6-2-4-8-15(13)21-17(22)12-26-18(23)11-20-27(24,25)16-9-5-3-7-14(16)10-19/h3,5,7,9,13,15,20H,2,4,6,8,11-12H2,1H3,(H,21,22)/t13-,15+/m1/s1
InChIKeyHTZNJKKGKKRJHY-HIFRSBDPSA-N
XLogP1.07
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653300
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634039
2-cyano-N-(2-methylcyclohexyl)benzenesulfonamide
CID 43176222
(2-oxo-2-piperidin-1-ylethyl) 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653662
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724731
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]acetate
CID 8573655
[2-(N-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653528
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653227
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 41152349
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(2,6-dichlorophenyl)sulfonylamino]acetate
CID 4648433
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653231

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (CID 7653370) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The InChIKey is HTZNJKKGKKRJHY-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-13-6-2-4-8-15(13)21-17(22)12-26-18(23)11-20-27(24,25)16-9-5-3-7-14(16)10-19/h3,5,7,9,13,15,20H,2,4,6,8,11-12H2,1H3,(H,21,22)/t13-,15+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate has a molecular weight of 393.47 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7653370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).