[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C20H28N2O5S — CID 9291086

IUPAC[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)C2CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5S/c1-14-6-7-17(12-18(14)28(25,26)22-10-4-3-5-11-22)20(24)27-13-19(23)21-15(2)16-8-9-16/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFNVJSSZGXXHGAX-HNNXBMFYSA-N
MW408.52 g/mol
LogP2.24
Rot. Bonds7

About [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate

[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 9291086) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID9291086
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H](C)C2CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5S/c1-14-6-7-17(12-18(14)28(25,26)22-10-4-3-5-11-22)20(24)27-13-19(23)21-15(2)16-8-9-16/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyFNVJSSZGXXHGAX-HNNXBMFYSA-N
XLogP2.24
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

(2-oxo-2-propan-2-yloxyethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 46638412
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-(2-methoxyethylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 7824861
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289552
[2-(4-iodoanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2348151
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8761576
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528945
[2-oxo-2-(1-phenylethylamino)ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528946
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 9291086) is [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@@H](C)C2CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FNVJSSZGXXHGAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-14-6-7-17(12-18(14)28(25,26)22-10-4-3-5-11-22)20(24)27-13-19(23)21-15(2)16-8-9-16/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.24, 7 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-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9291086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).