[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C20H23N3O6S — CID 24500963

IUPAC[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O6S/c1-14(24)16-12-18(21-13-16)20(26)29-15(2)19(25)22-8-10-23(11-9-22)30(27,28)17-6-4-3-5-7-17/h3-7,12-13,15,21H,8-11H2,1-2H3
InChIKeyLSEDMBHKUXULQM-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.30
Rot. Bonds6

About [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 24500963) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID24500963
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O6S/c1-14(24)16-12-18(21-13-16)20(26)29-15(2)19(25)22-8-10-23(11-9-22)30(27,28)17-6-4-3-5-7-17/h3-7,12-13,15,21H,8-11H2,1-2H3
InChIKeyLSEDMBHKUXULQM-UHFFFAOYSA-N
XLogP1.30
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386456
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384736
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 43015711
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16797607
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686891
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 43875713
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 28568311
(2S)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-aminopropan-1-one;hydrochloride
CID 119269185
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 24500963) is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OC(C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is LSEDMBHKUXULQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-14(24)16-12-18(21-13-16)20(26)29-15(2)19(25)22-8-10-23(11-9-22)30(27,28)17-6-4-3-5-7-17/h3-7,12-13,15,21H,8-11H2,1-2H3.
What are the key properties of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 24500963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).