[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate

C18H25ClN2O5S — CID 8844517

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H25ClN2O5S/c1-12-6-3-4-9-16(12)20-17(22)11-26-18(23)13(2)21-27(24,25)15-8-5-7-14(19)10-15/h5,7-8,10,12-13,16,21H,3-4,6,9,11H2,1-2H3,(H,20,22)/t12-,13-,16+/m0/s1
InChIKeyJALPXYQHNGGZCR-HEHGZKQESA-N
MW416.93 g/mol
LogP2.24
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8844517) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID8844517
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H25ClN2O5S/c1-12-6-3-4-9-16(12)20-17(22)11-26-18(23)13(2)21-27(24,25)15-8-5-7-14(19)10-15/h5,7-8,10,12-13,16,21H,3-4,6,9,11H2,1-2H3,(H,20,22)/t12-,13-,16+/m0/s1
InChIKeyJALPXYQHNGGZCR-HEHGZKQESA-N
XLogP2.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843322
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605789
2-(3-chlorophenoxy)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2632990
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865726
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508265
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491259
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate (CID 8844517) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is JALPXYQHNGGZCR-HEHGZKQESA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-12-6-3-4-9-16(12)20-17(22)11-26-18(23)13(2)21-27(24,25)15-8-5-7-14(19)10-15/h5,7-8,10,12-13,16,21H,3-4,6,9,11H2,1-2H3,(H,20,22)/t12-,13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 416.93 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8844517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).