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

C23H31N3O4S — CID 4781474

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C
InChIInChI=1S/C23H31N3O4S/c1-15(2)19-6-8-20(9-7-19)31(29,30)26-12-10-25(11-13-26)14-21(28)23-16(3)22(18(5)27)17(4)24-23/h6-9,15,24H,10-14H2,1-5H3
InChIKeyQKNXKHFZSJKCKJ-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.15
Rot. Bonds7

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 4781474) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID4781474
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C
InChIInChI=1S/C23H31N3O4S/c1-15(2)19-6-8-20(9-7-19)31(29,30)26-12-10-25(11-13-26)14-21(28)23-16(3)22(18(5)27)17(4)24-23/h6-9,15,24H,10-14H2,1-5H3
InChIKeyQKNXKHFZSJKCKJ-UHFFFAOYSA-N
XLogP3.15
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.15
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-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 4781474) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is QKNXKHFZSJKCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-15(2)19-6-8-20(9-7-19)31(29,30)26-12-10-25(11-13-26)14-21(28)23-16(3)22(18(5)27)17(4)24-23/h6-9,15,24H,10-14H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 445.59 g/mol, XLogP of 3.15, 7 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-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4781474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).