1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole

C22H27N3O3S — CID 10161068

IUPAC1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
SMILESCCCCOc1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C22H27N3O3S/c1-2-3-17-28-18-7-9-19(10-8-18)29(26,27)25-14-11-20-21(5-4-6-22(20)25)24-15-12-23-13-16-24/h4-11,14,23H,2-3,12-13,15-17H2,1H3
InChIKeyWCKBNMZFLVNNEO-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.47
Rot. Bonds7

About 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole

1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole (PubChem CID 10161068) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
PubChem CID10161068
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
SMILESCCCCOc1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1
InChIInChI=1S/C22H27N3O3S/c1-2-3-17-28-18-7-9-19(10-8-18)29(26,27)25-14-11-20-21(5-4-6-22(20)25)24-15-12-23-13-16-24/h4-11,14,23H,2-3,12-13,15-17H2,1H3
InChIKeyWCKBNMZFLVNNEO-UHFFFAOYSA-N
XLogP3.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole;dihydrochloride
CID 10183265
1-(3-chloro-4-fluorophenyl)sulfonyl-4-piperazin-1-ylindole
CID 10271920
4-piperazin-1-yl-1-pyridin-3-ylsulfonylindole
CID 22015332
1-naphthalen-1-ylsulfonyl-4-piperazin-1-ylindole
CID 10113365
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 25118559
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
1-(2,4-dichlorophenyl)sulfonyl-4-piperazin-1-ylindole
CID 10158464
1-[5-bromo-2-[[4-bromo-2-(4-piperazin-1-ylindol-1-yl)sulfonylphenyl]methoxymethyl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 141089036
2-[1-(benzenesulfonyl)indol-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;1-naphthalen-2-ylsulfonyl-4-piperazin-1-ylindole
CID 22015312
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
formic acid;6-(4-piperazin-1-ylindol-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 157455881

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole (CID 10161068) is 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole is CCCCOc1ccc(S(=O)(=O)n2ccc3c(N4CCNCC4)cccc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
The InChIKey is WCKBNMZFLVNNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-3-17-28-18-7-9-19(10-8-18)29(26,27)25-14-11-20-21(5-4-6-22(20)25)24-15-12-23-13-16-24/h4-11,14,23H,2-3,12-13,15-17H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole?
1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole has a molecular weight of 413.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 10161068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).