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

C21H25N3O5S — CID 60596051

IUPAC3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-21(2,17-7-4-3-5-8-17)16-20(25)22-11-13-23(14-12-22)30(28,29)19-10-6-9-18(15-19)24(26)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeySDAGBOTYMONOOT-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.80
Rot. Bonds6

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

3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 60596051) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
PubChem CID60596051
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O5S/c1-21(2,17-7-4-3-5-8-17)16-20(25)22-11-13-23(14-12-22)30(28,29)19-10-6-9-18(15-19)24(26)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeySDAGBOTYMONOOT-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

3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
CID 110346854
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
2-methyl-3-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 55399983
2-(4-tert-butylphenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43016601

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one (CID 60596051) is 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is CC(C)(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1ccccc1.
What is the InChIKey of 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is SDAGBOTYMONOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-21(2,17-7-4-3-5-8-17)16-20(25)22-11-13-23(14-12-22)30(28,29)19-10-6-9-18(15-19)24(26)27/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one?
3-methyl-1-[4-(3-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-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 60596051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).