4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide

C20H23FN4O3S — CID 146333337

IUPAC4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c[nH]c3nccc(OCC4(F)CCNCC4)c23)cc1
InChIInChI=1S/C20H23FN4O3S/c1-22-29(26,27)15-4-2-14(3-5-15)16-12-25-19-18(16)17(6-9-24-19)28-13-20(21)7-10-23-11-8-20/h2-6,9,12,22-23H,7-8,10-11,13H2,1H3,(H,24,25)
InChIKeyUNKSSLFCKFLMAT-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.61
Rot. Bonds6

About 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide

4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide (PubChem CID 146333337) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide
PubChem CID146333337
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2c[nH]c3nccc(OCC4(F)CCNCC4)c23)cc1
InChIInChI=1S/C20H23FN4O3S/c1-22-29(26,27)15-4-2-14(3-5-15)16-12-25-19-18(16)17(6-9-24-19)28-13-20(21)7-10-23-11-8-20/h2-6,9,12,22-23H,7-8,10-11,13H2,1H3,(H,24,25)
InChIKeyUNKSSLFCKFLMAT-UHFFFAOYSA-N
XLogP2.61
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide (CID 146333337) is 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2c[nH]c3nccc(OCC4(F)CCNCC4)c23)cc1.
What is the InChIKey of 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide?
The InChIKey is UNKSSLFCKFLMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-22-29(26,27)15-4-2-14(3-5-15)16-12-25-19-18(16)17(6-9-24-19)28-13-20(21)7-10-23-11-8-20/h2-6,9,12,22-23H,7-8,10-11,13H2,1H3,(H,24,25).
What are the key properties of 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide?
4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 146333337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).