1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C24H21F2N3O4S2 — CID 59744570

IUPAC1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H21F2N3O4S2/c25-23(26)22-16-21-20(17-8-10-19(11-9-17)34(30,31)28-14-4-5-15-28)12-13-27-24(21)29(22)35(32,33)18-6-2-1-3-7-18/h1-3,6-13,16,23H,4-5,14-15H2
InChIKeyLDLZTRQZPRZGDT-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.66
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 59744570) has the molecular formula C24H21F2N3O4S2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID59744570
Molecular FormulaC24H21F2N3O4S2
Molecular Weight517.58 g/mol
Exact Mass517.09
IUPAC Name1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1
InChIInChI=1S/C24H21F2N3O4S2/c25-23(26)22-16-21-20(17-8-10-19(11-9-17)34(30,31)28-14-4-5-15-28)12-13-27-24(21)29(22)35(32,33)18-6-2-1-3-7-18/h1-3,6-13,16,23H,4-5,14-15H2
InChIKeyLDLZTRQZPRZGDT-UHFFFAOYSA-N
XLogP4.66
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 59744570) is 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccc(-c2ccnc3c2cc(C(F)F)n3S(=O)(=O)c2ccccc2)cc1)N1CCCC1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is LDLZTRQZPRZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4S2/c25-23(26)22-16-21-20(17-8-10-19(11-9-17)34(30,31)28-14-4-5-15-28)12-13-27-24(21)29(22)35(32,33)18-6-2-1-3-7-18/h1-3,6-13,16,23H,4-5,14-15H2.
What are the key properties of 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 517.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(difluoromethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59744570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).