[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C20H29N3O6S — CID 43014910

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C20H29N3O6S/c1-14(18(25)21-20(3,4)5)29-19(26)16-7-6-8-17(13-16)30(27,28)23-11-9-22(10-12-23)15(2)24/h6-8,13-14H,9-12H2,1-5H3,(H,21,25)
InChIKeyDYKQPHXRSMCAEN-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.00
Rot. Bonds5

About [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 43014910) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID43014910
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C20H29N3O6S/c1-14(18(25)21-20(3,4)5)29-19(26)16-7-6-8-17(13-16)30(27,28)23-11-9-22(10-12-23)15(2)24/h6-8,13-14H,9-12H2,1-5H3,(H,21,25)
InChIKeyDYKQPHXRSMCAEN-UHFFFAOYSA-N
XLogP1.00
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014908
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
(3,3-dimethyl-2-oxobutyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536796
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699481
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 5029148
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2648538
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 43014910) is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is DYKQPHXRSMCAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-14(18(25)21-20(3,4)5)29-19(26)16-7-6-8-17(13-16)30(27,28)23-11-9-22(10-12-23)15(2)24/h6-8,13-14H,9-12H2,1-5H3,(H,21,25).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 439.53 g/mol, XLogP of 1.00, 5 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] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 43014910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).