[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane

C26H29N3O5S2 — CID 143647164

IUPAC[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane
SMILESCC.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H23N3O5S2.C2H6/c28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20;1-2/h1-3,6-13,16,28H,4-5,14-15,17H2;1-2H3
InChIKeyWAEOSKAJFKIWAZ-UHFFFAOYSA-N
MW527.67 g/mol
LogP4.24
Rot. Bonds6

About [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane

[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane (PubChem CID 143647164) has the molecular formula C26H29N3O5S2 and a molecular weight of 527.67 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane
PubChem CID143647164
Molecular FormulaC26H29N3O5S2
Molecular Weight527.67 g/mol
Exact Mass527.15
IUPAC Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane
SMILESCC.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H23N3O5S2.C2H6/c28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20;1-2/h1-3,6-13,16,28H,4-5,14-15,17H2;1-2H3
InChIKeyWAEOSKAJFKIWAZ-UHFFFAOYSA-N
XLogP4.24
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 167855956
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 168295417
US10479795, Example 506
CID 132260115
US10428104, Example 20
CID 122496936
[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 90666439
[2-(4-Imidazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
CID 162773088
[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl](2-thienyl)methanol
CID 2767904
1,1-Dimethylethyl 3-hydroxy-3-[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-pyrrolidinecarboxylate
CID 49760534
1-benzyl-3-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidin-3-ol
CID 58172475
(4-fluorophenyl)[1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 3776257
1-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]ethanol
CID 90666441
2-[1-(Benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]ethanol
CID 90666442

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane?
The IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane (CID 143647164) is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane.
What is the SMILES notation for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane?
The canonical SMILES for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane is CC.O=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1.
What is the InChIKey of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane?
The InChIKey is WAEOSKAJFKIWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2.C2H6/c28-17-19-16-23-22(18-8-10-21(11-9-18)33(29,30)26-14-4-5-15-26)12-13-25-24(23)27(19)34(31,32)20-6-2-1-3-7-20;1-2/h1-3,6-13,16,28H,4-5,14-15,17H2;1-2H3.
What are the key properties of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane?
[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane has a molecular weight of 527.67 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol;ethane is sourced from PubChem (CID 143647164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).