[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate

C24H37N3O5S — CID 42923595

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H37N3O5S/c1-18(22(28)25-24(2,3)4)32-23(29)19-11-12-20(26-13-7-5-8-14-26)21(17-19)33(30,31)27-15-9-6-10-16-27/h11-12,17-18H,5-10,13-16H2,1-4H3,(H,25,28)
InChIKeyHIHFZZGRAQHAQA-UHFFFAOYSA-N
MW479.64 g/mol
LogP3.31
Rot. Bonds6

About [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 42923595) has the molecular formula C24H37N3O5S and a molecular weight of 479.64 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID42923595
Molecular FormulaC24H37N3O5S
Molecular Weight479.64 g/mol
Exact Mass479.25
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H37N3O5S/c1-18(22(28)25-24(2,3)4)32-23(29)19-11-12-20(26-13-7-5-8-14-26)21(17-19)33(30,31)27-15-9-6-10-16-27/h11-12,17-18H,5-10,13-16H2,1-4H3,(H,25,28)
InChIKeyHIHFZZGRAQHAQA-UHFFFAOYSA-N
XLogP3.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46648957
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014910
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
N-ethyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349269
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8993066
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569684

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate (CID 42923595) is [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HIHFZZGRAQHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5S/c1-18(22(28)25-24(2,3)4)32-23(29)19-11-12-20(26-13-7-5-8-14-26)21(17-19)33(30,31)27-15-9-6-10-16-27/h11-12,17-18H,5-10,13-16H2,1-4H3,(H,25,28).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 479.64 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42923595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).