1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole

C20H23N3O2S — CID 22015409

IUPAC1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole
SMILESCC1CNCC(C)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-15-13-21-14-16(2)23(15)20-10-6-9-19-18(20)11-12-22(19)26(24,25)17-7-4-3-5-8-17/h3-12,15-16,21H,13-14H2,1-2H3
InChIKeyBMYAQMFSTFLGEK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.06
Rot. Bonds3

About 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole

1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole (PubChem CID 22015409) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole
PubChem CID22015409
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole
SMILESCC1CNCC(C)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-15-13-21-14-16(2)23(15)20-10-6-9-19-18(20)11-12-22(19)26(24,25)17-7-4-3-5-8-17/h3-12,15-16,21H,13-14H2,1-2H3
InChIKeyBMYAQMFSTFLGEK-UHFFFAOYSA-N
XLogP3.06
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole (CID 22015409) is 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole is CC1CNCC(C)N1c1cccc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole?
The InChIKey is BMYAQMFSTFLGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-13-21-14-16(2)23(15)20-10-6-9-19-18(20)11-12-22(19)26(24,25)17-7-4-3-5-8-17/h3-12,15-16,21H,13-14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole?
1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole has a molecular weight of 369.49 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2,6-dimethylpiperazin-1-yl)indole is sourced from PubChem (CID 22015409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).