[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate

C21H24N2O5S2 — CID 10182286

IUPAC[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C21H24N2O5S2/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3
InChIKeyAZHRYUWDBDETMB-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.03
Rot. Bonds5

About [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate

[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate (PubChem CID 10182286) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
PubChem CID10182286
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
SMILESCN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1
InChIInChI=1S/C21H24N2O5S2/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3
InChIKeyAZHRYUWDBDETMB-UHFFFAOYSA-N
XLogP3.03
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyprop-2-enoic acid;[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate
CID 91003072
[3-(1-methylpiperidin-4-yl)-1-(1-phenylethyl)indol-5-yl] benzenesulfonate
CID 158996152
[3-(1-methylpiperidin-4-yl)-1-naphthalen-1-ylsulfonylindol-5-yl] benzenesulfonate;oxalic acid
CID 87828519
[3-(1-methylpiperidin-4-yl)-1-(4-phenylbutyl)indol-5-yl] benzenesulfonate
CID 10207335
[1-[(2-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)indol-5-yl] benzenesulfonate
CID 10116582
1-(benzenesulfonyl)-5-methoxy-3-(1-methylpyrrolidin-3-yl)indole
CID 56673520
[1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl] benzenesulfonate
CID 10279089
3-(1-methylpiperidin-4-yl)-5-methylsulfonylindol-1-amine
CID 174415365
1-(3,4-dimethoxyphenyl)sulfonyl-3-(1-methylpyrrolidin-3-yl)indole
CID 10272325
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
7-[3,5-bis(1-methylpiperidin-4-yl)indol-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 59259487
4-(5-methoxy-3-piperidin-4-ylindol-1-yl)sulfonylisoquinoline
CID 155518290

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate (CID 10182286) is [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate is CN1CCC(c2cn(S(C)(=O)=O)c3ccc(OS(=O)(=O)c4ccccc4)cc23)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
The InChIKey is AZHRYUWDBDETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-22-12-10-16(11-13-22)20-15-23(29(2,24)25)21-9-8-17(14-19(20)21)28-30(26,27)18-6-4-3-5-7-18/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate?
[3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate has a molecular weight of 448.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)-1-methylsulfonylindol-5-yl] benzenesulfonate is sourced from PubChem (CID 10182286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).