3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

C21H25N3O5S — CID 60594247

IUPAC3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-21(2,17-8-4-3-5-9-17)16-20(25)22-12-14-23(15-13-22)30(28,29)19-11-7-6-10-18(19)24(26)27/h3-11H,12-16H2,1-2H3
InChIKeyDXEIQQNYXMRLDW-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.80
Rot. Bonds6

About 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one

3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 60594247) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
PubChem CID60594247
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-21(2,17-8-4-3-5-9-17)16-20(25)22-12-14-23(15-13-22)30(28,29)19-11-7-6-10-18(19)24(26)27/h3-11H,12-16H2,1-2H3
InChIKeyDXEIQQNYXMRLDW-UHFFFAOYSA-N
XLogP2.80
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.80
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

2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
CID 110346854
5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55733147
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36918964
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (CID 60594247) is 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is CC(C)(CC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is DXEIQQNYXMRLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-21(2,17-8-4-3-5-9-17)16-20(25)22-12-14-23(15-13-22)30(28,29)19-11-7-6-10-18(19)24(26)27/h3-11H,12-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 431.51 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 60594247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).