5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one

C19H21N3O3S — CID 110640995

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21
InChIInChI=1S/C19H21N3O3S/c1-20-18-8-7-16(13-15(18)14-19(20)23)21-9-11-22(12-10-21)26(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyKYKCZFIXEFCABU-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.72
Rot. Bonds3

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

5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one (PubChem CID 110640995) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
PubChem CID110640995
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21
InChIInChI=1S/C19H21N3O3S/c1-20-18-8-7-16(13-15(18)14-19(20)23)21-9-11-22(12-10-21)26(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3
InChIKeyKYKCZFIXEFCABU-UHFFFAOYSA-N
XLogP1.72
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.72
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

1-methyl-5-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-3H-indol-2-one
CID 110414865
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110641009
5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
CID 113075964
1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3H-indol-2-one
CID 113098307
1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
CID 110414854
1-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 110383201
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)-2,3-dihydroindole
CID 155552356
1-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-3H-indol-2-one
CID 110721628
methyl 4-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]piperazine-1-carboxylate
CID 110818534
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
5-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-methyl-3H-indol-2-one
CID 62916095
1-(benzenesulfonyl)-4-(2-propan-2-ylphenyl)piperazine
CID 113076137

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one (CID 110640995) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one?
The InChIKey is KYKCZFIXEFCABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-20-18-8-7-16(13-15(18)14-19(20)23)21-9-11-22(12-10-21)26(24,25)17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one?
5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one has a molecular weight of 371.46 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one is sourced from PubChem (CID 110640995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).