2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile

C20H20N4O3S — CID 110641009

IUPAC2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc21
InChIInChI=1S/C20H20N4O3S/c1-22-18-7-6-17(12-16(18)13-20(22)25)23-8-10-24(11-9-23)28(26,27)19-5-3-2-4-15(19)14-21/h2-7,12H,8-11,13H2,1H3
InChIKeySKKDJWBESIRPLB-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.59
Rot. Bonds3

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

2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110641009) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID110641009
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc21
InChIInChI=1S/C20H20N4O3S/c1-22-18-7-6-17(12-16(18)13-20(22)25)23-8-10-24(11-9-23)28(26,27)19-5-3-2-4-15(19)14-21/h2-7,12H,8-11,13H2,1H3
InChIKeySKKDJWBESIRPLB-UHFFFAOYSA-N
XLogP1.59
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
5-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-3H-indol-2-one
CID 110640995
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110643464
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110736013
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
5-[4-(4-ethylphenyl)piperazin-1-yl]sulfonyl-1-methyl-3H-indol-2-one
CID 113075964
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
1-methyl-5-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-3H-indol-2-one
CID 110414854
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042
2-[4-(2,4-dinitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26453982

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 110641009) is 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is CN1C(=O)Cc2cc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc21.
What is the InChIKey of 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is SKKDJWBESIRPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-22-18-7-6-17(12-16(18)13-20(22)25)23-8-10-24(11-9-23)28(26,27)19-5-3-2-4-15(19)14-21/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 396.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110641009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).