1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol

C21H24N2O5S2 — CID 67229225

IUPAC1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol
SMILESCOc1cnc2c(c1)cc(C(O)(CC1CCCO1)SC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S2/c1-27-17-11-15-12-19(21(24,29-2)13-16-7-6-10-28-16)23(20(15)22-14-17)30(25,26)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3
InChIKeySCDFXLDFQGDEDL-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.36
Rot. Bonds7

About 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol

1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol (PubChem CID 67229225) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol
PubChem CID67229225
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Name1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol
SMILESCOc1cnc2c(c1)cc(C(O)(CC1CCCO1)SC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O5S2/c1-27-17-11-15-12-19(21(24,29-2)13-16-7-6-10-28-16)23(20(15)22-14-17)30(25,26)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3
InChIKeySCDFXLDFQGDEDL-UHFFFAOYSA-N
XLogP3.36
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethenyl]-5-methoxypyrrolo[2,3-b]pyridine
CID 67228612
4-[1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclobutyl-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 67262122
[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 124505554
1-(benzenesulfonyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]piperidine-2-carboxamide
CID 43056004
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
1-(4-methoxyphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 100656018
oxolan-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557079
4-[2-(4-methoxyphenyl)ethyl]-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 134813124
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
CID 65167309
3-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145386
methyl benzenesulfonate;2-methyloxolane
CID 174653753
(2R)-2-(naphthalen-2-ylsulfonylmethyl)oxolane
CID 94149671

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol (CID 67229225) is 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol is COc1cnc2c(c1)cc(C(O)(CC1CCCO1)SC)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol?
The InChIKey is SCDFXLDFQGDEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-27-17-11-15-12-19(21(24,29-2)13-16-7-6-10-28-16)23(20(15)22-14-17)30(25,26)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,16,24H,6-7,10,13H2,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol?
1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol has a molecular weight of 448.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol is sourced from PubChem (CID 67229225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).