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

C20H24FN3O4S — CID 4781472

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C
InChIInChI=1S/C20H24FN3O4S/c1-13-19(15(3)25)14(2)22-20(13)17(26)12-23-8-10-24(11-9-23)29(27,28)18-7-5-4-6-16(18)21/h4-7,22H,8-12H2,1-3H3
InChIKeyCSQVXYCKGYLNAV-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.16
Rot. Bonds6

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 4781472) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID4781472
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C
InChIInChI=1S/C20H24FN3O4S/c1-13-19(15(3)25)14(2)22-20(13)17(26)12-23-8-10-24(11-9-23)29(27,28)18-7-5-4-6-16(18)21/h4-7,22H,8-12H2,1-3H3
InChIKeyCSQVXYCKGYLNAV-UHFFFAOYSA-N
XLogP2.16
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.16
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-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 4781472) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is CSQVXYCKGYLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-13-19(15(3)25)14(2)22-20(13)17(26)12-23-8-10-24(11-9-23)29(27,28)18-7-5-4-6-16(18)21/h4-7,22H,8-12H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 421.49 g/mol, XLogP of 2.16, 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-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).