[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate

C25H33N3O5S — CID 42971821

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O5S/c1-19(2)20(3)26-24(29)18-33-25(30)22-10-7-11-23(16-22)34(31,32)28-14-12-27(13-15-28)17-21-8-5-4-6-9-21/h4-11,16,19-20H,12-15,17-18H2,1-3H3,(H,26,29)
InChIKeyOCYLPKFWYOFOKN-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.51
Rot. Bonds9

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 42971821) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
PubChem CID42971821
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(C)C(C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C25H33N3O5S/c1-19(2)20(3)26-24(29)18-33-25(30)22-10-7-11-23(16-22)34(31,32)28-14-12-27(13-15-28)17-21-8-5-4-6-9-21/h4-11,16,19-20H,12-15,17-18H2,1-3H3,(H,26,29)
InChIKeyOCYLPKFWYOFOKN-UHFFFAOYSA-N
XLogP2.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate with MolForge

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Related Compounds

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 100565556
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971999
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(1S)-1-(4-bromophenyl)ethyl]benzamide
CID 93472982
3-(4-benzylpiperazin-1-yl)sulfonyl-N-cyclopropyl-N-(2-methylpropyl)benzamide
CID 55608837
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
[2-(butan-2-ylamino)-2-oxoethyl] 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 42964897

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate (CID 42971821) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate is CC(C)C(C)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is OCYLPKFWYOFOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-19(2)20(3)26-24(29)18-33-25(30)22-10-7-11-23(16-22)34(31,32)28-14-12-27(13-15-28)17-21-8-5-4-6-9-21/h4-11,16,19-20H,12-15,17-18H2,1-3H3,(H,26,29).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 487.62 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 42971821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).