[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol

C23H19F3N2O4S2 — CID 67229413

IUPAC[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol
SMILESCOc1cnc2c(c1)cc(C(O)c1ccc(SC)c(C(F)(F)F)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3N2O4S2/c1-32-16-10-15-12-19(21(29)14-8-9-20(33-2)18(11-14)23(24,25)26)28(22(15)27-13-16)34(30,31)17-6-4-3-5-7-17/h3-13,21,29H,1-2H3
InChIKeyCCTOMDUXMFPPFH-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.10
Rot. Bonds6

About [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol

[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol (PubChem CID 67229413) has the molecular formula C23H19F3N2O4S2 and a molecular weight of 508.54 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol
PubChem CID67229413
Molecular FormulaC23H19F3N2O4S2
Molecular Weight508.54 g/mol
Exact Mass508.07
IUPAC Name[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol
SMILESCOc1cnc2c(c1)cc(C(O)c1ccc(SC)c(C(F)(F)F)c1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H19F3N2O4S2/c1-32-16-10-15-12-19(21(29)14-8-9-20(33-2)18(11-14)23(24,25)26)28(22(15)27-13-16)34(30,31)17-6-4-3-5-7-17/h3-13,21,29H,1-2H3
InChIKeyCCTOMDUXMFPPFH-UHFFFAOYSA-N
XLogP5.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
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CID 123573904
1-[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfanyl-2-(oxolan-2-yl)ethanol
CID 67229225
[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
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CID 67228612
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CID 15486852
1-(benzenesulfonyl)-5-fluoro-2-iodopyrrolo[2,3-b]pyridine
CID 121228726
[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]-thiophen-2-ylmethanol
CID 2767904
1-(benzenesulfonyl)-2-[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 175932190
tert-butyl N-[1-(benzenesulfonyl)-2-[1-hydroxy-2-(oxan-4-yl)ethyl]pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 67229027
[5-(benzenesulfonyl)-11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl]-(1-methylpyrazol-4-yl)methanol
CID 172828766

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol (CID 67229413) is [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol is COc1cnc2c(c1)cc(C(O)c1ccc(SC)c(C(F)(F)F)c1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is CCTOMDUXMFPPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S2/c1-32-16-10-15-12-19(21(29)14-8-9-20(33-2)18(11-14)23(24,25)26)28(22(15)27-13-16)34(30,31)17-6-4-3-5-7-17/h3-13,21,29H,1-2H3.
What are the key properties of [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol?
[1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 508.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-methoxypyrrolo[2,3-b]pyridin-2-yl]-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 67229413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).