3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide

C19H18F2N4O3S — CID 156810826

IUPAC3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C19H18F2N4O3S/c20-19(21)5-8-24(9-6-19)18(26)14-10-13-4-7-25(17(13)23-12-14)15-2-1-3-16(11-15)29(22,27)28/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27,28)
InChIKeyBUBVZQLCLLQDGI-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.54
Rot. Bonds3

About 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide

3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide (PubChem CID 156810826) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide
PubChem CID156810826
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1
InChIInChI=1S/C19H18F2N4O3S/c20-19(21)5-8-24(9-6-19)18(26)14-10-13-4-7-25(17(13)23-12-14)15-2-1-3-16(11-15)29(22,27)28/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27,28)
InChIKeyBUBVZQLCLLQDGI-UHFFFAOYSA-N
XLogP2.54
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide (CID 156810826) is 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-n2ccc3cc(C(=O)N4CCC(F)(F)CC4)cnc32)c1.
What is the InChIKey of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide?
The InChIKey is BUBVZQLCLLQDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c20-19(21)5-8-24(9-6-19)18(26)14-10-13-4-7-25(17(13)23-12-14)15-2-1-3-16(11-15)29(22,27)28/h1-4,7,10-12H,5-6,8-9H2,(H2,22,27,28).
What are the key properties of 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide?
3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide has a molecular weight of 420.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzenesulfonamide is sourced from PubChem (CID 156810826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).