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

C20H24N4O6S — CID 4842000

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H24N4O6S/c1-13-19(15(3)25)14(2)21-20(13)17(26)12-22-8-10-23(11-9-22)31(29,30)18-7-5-4-6-16(18)24(27)28/h4-7,21H,8-12H2,1-3H3
InChIKeyBTNUBACMANBCPB-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.93
Rot. Bonds7

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 4842000) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID4842000
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C20H24N4O6S/c1-13-19(15(3)25)14(2)21-20(13)17(26)12-22-8-10-23(11-9-22)31(29,30)18-7-5-4-6-16(18)24(27)28/h4-7,21H,8-12H2,1-3H3
InChIKeyBTNUBACMANBCPB-UHFFFAOYSA-N
XLogP1.93
TPSA133.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 4852960
N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 110877779
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
methyl 2-ethyl-4-methyl-5-[4-(2-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34233740
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4033289
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 4842000) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BTNUBACMANBCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6S/c1-13-19(15(3)25)14(2)21-20(13)17(26)12-22-8-10-23(11-9-22)31(29,30)18-7-5-4-6-16(18)24(27)28/h4-7,21H,8-12H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 448.50 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4842000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).