4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

C22H24N4O5S — CID 26868103

IUPAC4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H24N4O5S/c27-22(10-3-5-17-16-23-21-9-2-1-8-20(17)21)24-11-13-25(14-12-24)32(30,31)19-7-4-6-18(15-19)26(28)29/h1-2,4,6-9,15-16,23H,3,5,10-14H2
InChIKeyQIJIROKHPUOBTI-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.93
Rot. Bonds7

About 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 26868103) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID26868103
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESO=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H24N4O5S/c27-22(10-3-5-17-16-23-21-9-2-1-8-20(17)21)24-11-13-25(14-12-24)32(30,31)19-7-4-6-18(15-19)26(28)29/h1-2,4,6-9,15-16,23H,3,5,10-14H2
InChIKeyQIJIROKHPUOBTI-UHFFFAOYSA-N
XLogP2.93
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26868373
N-[(2S)-3-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 46651301
3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 17424227
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26419222
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 26660355
4-(1H-indol-3-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 7926214
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 26868103) is 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is QIJIROKHPUOBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c27-22(10-3-5-17-16-23-21-9-2-1-8-20(17)21)24-11-13-25(14-12-24)32(30,31)19-7-4-6-18(15-19)26(28)29/h1-2,4,6-9,15-16,23H,3,5,10-14H2.
What are the key properties of 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 456.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 26868103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).