[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H20N4O5S — CID 10387856

IUPAC[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3
InChIKeyPUQJKTXLWAKUET-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.17
Rot. Bonds4

About [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 10387856) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID10387856
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1
InChIInChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3
InChIKeyPUQJKTXLWAKUET-UHFFFAOYSA-N
XLogP2.17
TPSA105.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl)sulfonyl-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 10478726
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
CID 55755521
1-(2-bromophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]-5-nitroindole
CID 10480841
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
1-methyl-5-nitro-N-phenylindole-3-carboxamide
CID 19375024
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806889
[5-nitro-1-(4-nitrophenyl)sulfonylindol-3-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 102595912
1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 10387856) is [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccc([N+](=O)[O-])cc23)CC1.
What is the InChIKey of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PUQJKTXLWAKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-21-9-11-22(12-10-21)20(25)18-14-23(30(28,29)16-5-3-2-4-6-16)19-8-7-15(24(26)27)13-17(18)19/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 428.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-nitroindol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 10387856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).