1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione

C20H21N3O4S — CID 73056764

IUPAC1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O4S/c1-21-9-11-22(12-10-21)28(26,27)16-7-8-18-17(13-16)19(24)20(25)23(18)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyBRLKIPDBKPIANQ-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.35
Rot. Bonds4

About 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione

1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione (PubChem CID 73056764) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione
PubChem CID73056764
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C20H21N3O4S/c1-21-9-11-22(12-10-21)28(26,27)16-7-8-18-17(13-16)19(24)20(25)23(18)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyBRLKIPDBKPIANQ-UHFFFAOYSA-N
XLogP1.35
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
CID 2440433
Isatin Sulfonamide 26
CID 9800285
2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 12142411
5-[[4-(4-Acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
CID 20969430
1H-Indole-2,3-dione, 5-(1-azetidinylsulfonyl)-
CID 9903426
N-(2-methoxyethyl)-N-methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonamide
CID 10851609
1-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 1511494
1-Methyl-5-{[(phenylethyl)amino]sulfonyl}indolin-2-one
CID 3163725
1-[2-(phenylsulfonyl)ethyl]-1H-indole-2,3-dione
CID 8056910
(S)-1-(4-iodobenzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11444079
2-(1,2-Dihydro-2-oxo-1-(phenylmethyl)-5-(1-piperidinylsulfonyl)-3H-indol-3-ylidene)propanedinitrile
CID 42618278
Isatin sulfonamide, 16a
CID 42618287

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione?
The IUPAC name of 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione (CID 73056764) is 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione?
The canonical SMILES for 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione is CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione?
The InChIKey is BRLKIPDBKPIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-21-9-11-22(12-10-21)28(26,27)16-7-8-18-17(13-16)19(24)20(25)23(18)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione?
1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione has a molecular weight of 399.47 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-methylpiperazin-1-yl)sulfonylindole-2,3-dione is sourced from PubChem (CID 73056764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).