[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C18H23N3O5S — CID 7912998

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#CC1(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C18H23N3O5S/c19-14-18(10-5-2-6-11-18)21-16(22)13-26-17(23)9-12-20-27(24,25)15-7-3-1-4-8-15/h1,3-4,7-8,20H,2,5-6,9-13H2,(H,21,22)
InChIKeyXFOSASANBSPQMO-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.24
Rot. Bonds8

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 7912998) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID7912998
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESN#CC1(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C18H23N3O5S/c19-14-18(10-5-2-6-11-18)21-16(22)13-26-17(23)9-12-20-27(24,25)15-7-3-1-4-8-15/h1,3-4,7-8,20H,2,5-6,9-13H2,(H,21,22)
InChIKeyXFOSASANBSPQMO-UHFFFAOYSA-N
XLogP1.24
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524295
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827716
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(benzenesulfonamido)propanoate
CID 7913064
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841982
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973988
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 42981676
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 7865547
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318201
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 7912998) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate is N#CC1(NC(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is XFOSASANBSPQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c19-14-18(10-5-2-6-11-18)21-16(22)13-26-17(23)9-12-20-27(24,25)15-7-3-1-4-8-15/h1,3-4,7-8,20H,2,5-6,9-13H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 393.47 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 7912998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).