1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride

C20H24ClN3O2S — CID 175183696

IUPAC1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H
InChIKeyATNWHGXAAOQOIA-UHFFFAOYSA-N
MW405.95 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride

1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride (PubChem CID 175183696) has the molecular formula C20H24ClN3O2S and a molecular weight of 405.95 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
PubChem CID175183696
Molecular FormulaC20H24ClN3O2S
Molecular Weight405.95 g/mol
Exact Mass405.13
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl
InChIInChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H
InChIKeyATNWHGXAAOQOIA-UHFFFAOYSA-N
XLogP3.01
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(piperazin-1-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylindole
CID 66853251
1-(4-methoxyphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole
CID 66852331
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
CID 175364963
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one
CID 71278633
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10024749
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
(1S,4S)-2'-methyl-1'-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
CID 101406340
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride (CID 175183696) is 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride is Cc1ccc(S(=O)(=O)n2cc(CN3CCNCC3)c3ccccc32)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
The InChIKey is ATNWHGXAAOQOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S.ClH/c1-16-6-8-18(9-7-16)26(24,25)23-15-17(14-22-12-10-21-11-13-22)19-4-2-3-5-20(19)23;/h2-9,15,21H,10-14H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride?
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride has a molecular weight of 405.95 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride is sourced from PubChem (CID 175183696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).