[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate

C21H30N2O5S — CID 8944489

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)C1CC1
InChIInChI=1S/C21H30N2O5S/c1-15(16-8-9-16)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(2)18-6-4-3-5-7-18/h10-13,15-16,18H,3-9,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyFPLMZPYLUPAPPP-HNNXBMFYSA-N
MW422.55 g/mol
LogP2.71
Rot. Bonds8

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate (PubChem CID 8944489) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
PubChem CID8944489
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)C1CC1
InChIInChI=1S/C21H30N2O5S/c1-15(16-8-9-16)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(2)18-6-4-3-5-7-18/h10-13,15-16,18H,3-9,14H2,1-2H3,(H,22,24)/t15-/m0/s1
InChIKeyFPLMZPYLUPAPPP-HNNXBMFYSA-N
XLogP2.71
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944471
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] benzoate
CID 9018942
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 8944484
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 46610985
[2-(dicyclohexylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 4544453
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631230
4-[cyclohexyl(methyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 55450487
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490825
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 46624780

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate (CID 8944489) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate is C[C@H](NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
The InChIKey is FPLMZPYLUPAPPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-15(16-8-9-16)22-20(24)14-28-21(25)17-10-12-19(13-11-17)29(26,27)23(2)18-6-4-3-5-7-18/h10-13,15-16,18H,3-9,14H2,1-2H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate has a molecular weight of 422.55 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-[cyclohexyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8944489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).