1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one

C20H23N3O3S — CID 110414865

IUPAC1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1
InChIInChI=1S/C20H23N3O3S/c1-15-5-3-4-6-19(15)27(25,26)23-11-9-22(10-12-23)17-7-8-18-16(13-17)14-20(24)21(18)2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVDXVBWGFRKIEJF-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.02
Rot. Bonds3

About 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one

1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one (PubChem CID 110414865) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
PubChem CID110414865
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
SMILESCc1ccccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1
InChIInChI=1S/C20H23N3O3S/c1-15-5-3-4-6-19(15)27(25,26)23-11-9-22(10-12-23)17-7-8-18-16(13-17)14-20(24)21(18)2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyVDXVBWGFRKIEJF-UHFFFAOYSA-N
XLogP2.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
CID 110640995
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110641009
1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
CID 110414854
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
CID 113075964
1-(3-methoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077373
1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3H-indol-2-one
CID 113098307
1-[4-(2,3-dimethylphenyl)phenyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 122651374
N,N-diethyl-4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]aniline
CID 113078885
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
1-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 110383201
1-(2-tert-butylphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113076530

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one?
The IUPAC name of 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one (CID 110414865) is 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one.
What is the SMILES notation for 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one?
The canonical SMILES for 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one is Cc1ccccc1S(=O)(=O)N1CCN(c2ccc3c(c2)CC(=O)N3C)CC1.
What is the InChIKey of 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one?
The InChIKey is VDXVBWGFRKIEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15-5-3-4-6-19(15)27(25,26)23-11-9-22(10-12-23)17-7-8-18-16(13-17)14-20(24)21(18)2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one?
1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one has a molecular weight of 385.49 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one is sourced from PubChem (CID 110414865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).