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

C24H23N3O5S2 — CID 59744416

IUPAC[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H23N3O5S2/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/h1-3,6-13,16,28H,4-5,14-15,17H2
InChIKeyXQSZLKDPXKVBNZ-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.22
Rot. Bonds6

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

[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol (PubChem CID 59744416) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
PubChem CID59744416
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(CO)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H23N3O5S2/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/h1-3,6-13,16,28H,4-5,14-15,17H2
InChIKeyXQSZLKDPXKVBNZ-UHFFFAOYSA-N
XLogP3.22
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol (CID 59744416) is [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol is 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?
The InChIKey is XQSZLKDPXKVBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/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/h1-3,6-13,16,28H,4-5,14-15,17H2.
What are the key properties of [1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol?
[1-(benzenesulfonyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridin-2-yl]methanol has a molecular weight of 497.60 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 59744416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).