3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole

C32H32N4O2S — CID 141167861

IUPAC3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole
SMILESCCc1ccc(-n2nc(S(=O)(=O)c3ccccc3)c3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C32H32N4O2S/c1-2-25-13-15-27(16-14-25)36-31-18-17-28(35-21-19-34(20-22-35)24-26-9-5-3-6-10-26)23-30(31)32(33-36)39(37,38)29-11-7-4-8-12-29/h3-18,23H,2,19-22,24H2,1H3
InChIKeyFMHPTYSTCUSHRL-UHFFFAOYSA-N
MW536.70 g/mol
LogP5.74
Rot. Bonds7

About 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole

3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole (PubChem CID 141167861) has the molecular formula C32H32N4O2S and a molecular weight of 536.70 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole
PubChem CID141167861
Molecular FormulaC32H32N4O2S
Molecular Weight536.70 g/mol
Exact Mass536.22
IUPAC Name3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole
SMILESCCc1ccc(-n2nc(S(=O)(=O)c3ccccc3)c3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C32H32N4O2S/c1-2-25-13-15-27(16-14-25)36-31-18-17-28(35-21-19-34(20-22-35)24-26-9-5-3-6-10-26)23-30(31)32(33-36)39(37,38)29-11-7-4-8-12-29/h3-18,23H,2,19-22,24H2,1H3
InChIKeyFMHPTYSTCUSHRL-UHFFFAOYSA-N
XLogP5.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)triazolo[1,5-a]quinazoline
CID 16807303
5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
CID 69049725
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
3-(benzenesulfonyl)-1-(1-benzylpyrrolidin-3-yl)indazole
CID 10409736
5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
CID 22015399
1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
1-(benzenesulfonyl)-4-ethylbenzene
CID 578693
1-benzyl-4-(4-nitrophenyl)piperazine;5-(4-benzylpiperazin-1-yl)-3-(3-fluorophenyl)sulfonyl-2H-indazole;1-fluoro-3-methylbenzene;methane;hydrochloride
CID 159153511
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-benzyl-4-(9H-fluoren-2-yl)piperazine
CID 1201700
3-(benzenesulfonyl)-6-ethyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560242

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole?
The IUPAC name of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole (CID 141167861) is 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole.
What is the SMILES notation for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole?
The canonical SMILES for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole is CCc1ccc(-n2nc(S(=O)(=O)c3ccccc3)c3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole?
The InChIKey is FMHPTYSTCUSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O2S/c1-2-25-13-15-27(16-14-25)36-31-18-17-28(35-21-19-34(20-22-35)24-26-9-5-3-6-10-26)23-30(31)32(33-36)39(37,38)29-11-7-4-8-12-29/h3-18,23H,2,19-22,24H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole?
3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole has a molecular weight of 536.70 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-(4-benzylpiperazin-1-yl)-1-(4-ethylphenyl)indazole is sourced from PubChem (CID 141167861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).