1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone

C20H25N3O4S — CID 2571500

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H25N3O4S/c1-14-19(16(3)24)15(2)21-20(14)18(25)13-22-9-11-23(12-10-22)28(26,27)17-7-5-4-6-8-17/h4-8,21H,9-13H2,1-3H3
InChIKeyLRQLVVOJGRHUOJ-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.02
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone (PubChem CID 2571500) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
PubChem CID2571500
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C20H25N3O4S/c1-14-19(16(3)24)15(2)21-20(14)18(25)13-22-9-11-23(12-10-22)28(26,27)17-7-5-4-6-8-17/h4-8,21H,9-13H2,1-3H3
InChIKeyLRQLVVOJGRHUOJ-UHFFFAOYSA-N
XLogP2.02
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone (CID 2571500) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
The InChIKey is LRQLVVOJGRHUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-14-19(16(3)24)15(2)21-20(14)18(25)13-22-9-11-23(12-10-22)28(26,27)17-7-5-4-6-8-17/h4-8,21H,9-13H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone has a molecular weight of 403.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(benzenesulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2571500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).