1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

C20H23N3O5S — CID 4794179

IUPAC1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C20H23N3O5S/c1-16(17-5-3-2-4-6-17)15-20(24)21-11-13-22(14-12-21)29(27,28)19-9-7-18(8-10-19)23(25)26/h2-10,16H,11-15H2,1H3
InChIKeyYODCZGJRYRMRJT-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.62
Rot. Bonds6

About 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 4794179) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
PubChem CID4794179
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIInChI=1S/C20H23N3O5S/c1-16(17-5-3-2-4-6-17)15-20(24)21-11-13-22(14-12-21)29(27,28)19-9-7-18(8-10-19)23(25)26/h2-10,16H,11-15H2,1H3
InChIKeyYODCZGJRYRMRJT-UHFFFAOYSA-N
XLogP2.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
N-[4-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 1151697
[1-(4-Nitrophenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2933876
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4800542
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
1-[2-(4-Nitrophenyl)ethyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 44328143
N-Allyl-N-{1-[(R)-4-(benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-2-(4-nitro-phenyl)-acetamide
CID 44461684
4-[4-(3-Nitrobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 49509448
N-[4-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 56954302
1,4-Bis[(4-nitrophenyl)sulfonyl]-3,6-diphenylpiperazine-2,5-dione
CID 145966498
3,6-Dibenzyl-1,4-bis[(4-nitrophenyl)sulfonyl]piperazine-2,5-dione
CID 145966951
4-[4-(4-Nitrobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 156011853

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (CID 4794179) is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is YODCZGJRYRMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-16(17-5-3-2-4-6-17)15-20(24)21-11-13-22(14-12-21)29(27,28)19-9-7-18(8-10-19)23(25)26/h2-10,16H,11-15H2,1H3.
What are the key properties of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 417.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 4794179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).