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

C20H23N3O5S2 — CID 26868119

IUPAC1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S2/c24-20(10-5-15-29-18-7-2-1-3-8-18)21-11-13-22(14-12-21)30(27,28)19-9-4-6-17(16-19)23(25)26/h1-4,6-9,16H,5,10-15H2
InChIKeySXPUFFKOEPXGPN-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.00
Rot. Bonds8

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

1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one (PubChem CID 26868119) has the molecular formula C20H23N3O5S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
PubChem CID26868119
Molecular FormulaC20H23N3O5S2
Molecular Weight449.55 g/mol
Exact Mass449.11
IUPAC Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S2/c24-20(10-5-15-29-18-7-2-1-3-8-18)21-11-13-22(14-12-21)30(27,28)19-9-4-6-17(16-19)23(25)26/h1-4,6-9,16H,5,10-15H2
InChIKeySXPUFFKOEPXGPN-UHFFFAOYSA-N
XLogP3.00
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 26868103
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one (CID 26868119) is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one is O=C(CCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one?
The InChIKey is SXPUFFKOEPXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S2/c24-20(10-5-15-29-18-7-2-1-3-8-18)21-11-13-22(14-12-21)30(27,28)19-9-4-6-17(16-19)23(25)26/h1-4,6-9,16H,5,10-15H2.
What are the key properties of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one?
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one has a molecular weight of 449.55 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 26868119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).