5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole

C29H33N3O3S — CID 22015399

IUPAC5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
SMILESCCCCOc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-3-21-35-27-10-12-28(13-11-27)36(33,34)32-16-15-25-22-26(9-14-29(25)32)31-19-17-30(18-20-31)23-24-7-5-4-6-8-24/h4-16,22H,2-3,17-21,23H2,1H3
InChIKeyXSGMFWNSTRUFKG-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.38
Rot. Bonds9

About 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole

5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole (PubChem CID 22015399) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
PubChem CID22015399
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole
SMILESCCCCOc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1
InChIInChI=1S/C29H33N3O3S/c1-2-3-21-35-27-10-12-28(13-11-27)36(33,34)32-16-15-25-22-26(9-14-29(25)32)31-19-17-30(18-20-31)23-24-7-5-4-6-8-24/h4-16,22H,2-3,17-21,23H2,1H3
InChIKeyXSGMFWNSTRUFKG-UHFFFAOYSA-N
XLogP5.38
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-benzylpiperazin-1-yl)-1-(4-phenylphenyl)sulfonylindole;hydrochloride
CID 69049725
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
1-(3,4-dimethoxyphenyl)sulfonyl-5-(4-propylpiperazin-1-yl)indole;hydrochloride
CID 141089039
1-(4-phenylphenyl)sulfonyl-5-piperazin-1-ylindole;dihydrochloride
CID 139997494
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
N-[(1-benzylpiperidin-4-yl)methyl]-4-propoxybenzenesulfonamide
CID 16887822
1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-ylindole
CID 10161068
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-[[4-[2-(4-methoxyphenoxy)ethyl]phenyl]methyl]-4-phenylpiperazine
CID 155537825
1-[4-bromo-3-[(4-ethylpiperazin-1-yl)methyl]phenyl]sulfonyl-5-methoxyindole
CID 45110601
1-(4-methoxyphenyl)sulfonyl-6-piperazin-1-ylindole
CID 59781304
1-(4-methoxyphenyl)-4-[[1-(4-methylphenyl)sulfonylpyrrol-2-yl]methyl]piperazine
CID 3829632

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole (CID 22015399) is 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole is CCCCOc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(Cc5ccccc5)CC4)ccc32)cc1.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole?
The InChIKey is XSGMFWNSTRUFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-2-3-21-35-27-10-12-28(13-11-27)36(33,34)32-16-15-25-22-26(9-14-29(25)32)31-19-17-30(18-20-31)23-24-7-5-4-6-8-24/h4-16,22H,2-3,17-21,23H2,1H3.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole?
5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole has a molecular weight of 503.67 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-1-(4-butoxyphenyl)sulfonylindole is sourced from PubChem (CID 22015399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).