1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

C21H25N3O2S — CID 24776044

IUPAC1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-17-6-8-19(9-7-17)27(25,26)24-11-10-20-18(4-3-5-21(20)24)16-23-14-12-22(2)13-15-23/h3-11H,12-16H2,1-2H3
InChIKeyMIJGAIKJGYXJSB-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole

1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (PubChem CID 24776044) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
PubChem CID24776044
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1
InChIInChI=1S/C21H25N3O2S/c1-17-6-8-19(9-7-17)27(25,26)24-11-10-20-18(4-3-5-21(20)24)16-23-14-12-22(2)13-15-23/h3-11H,12-16H2,1-2H3
InChIKeyMIJGAIKJGYXJSB-UHFFFAOYSA-N
XLogP2.93
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole (CID 24776044) is 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is Cc1ccc(S(=O)(=O)n2ccc3c(CN4CCN(C)CC4)cccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
The InChIKey is MIJGAIKJGYXJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-17-6-8-19(9-7-17)27(25,26)24-11-10-20-18(4-3-5-21(20)24)16-23-14-12-22(2)13-15-23/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole?
1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole has a molecular weight of 383.52 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole is sourced from PubChem (CID 24776044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).