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

C21H25FN4O3S — CID 146333212

IUPAC4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c[nH]c3nccc(OCC4(F)CCNCC4)c23)cc1
InChIInChI=1S/C21H25FN4O3S/c1-26(2)30(27,28)16-5-3-15(4-6-16)17-13-25-20-19(17)18(7-10-24-20)29-14-21(22)8-11-23-12-9-21/h3-7,10,13,23H,8-9,11-12,14H2,1-2H3,(H,24,25)
InChIKeyKNRHILWOFZWKKS-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.95
Rot. Bonds6

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

4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146333212) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146333212
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c[nH]c3nccc(OCC4(F)CCNCC4)c23)cc1
InChIInChI=1S/C21H25FN4O3S/c1-26(2)30(27,28)16-5-3-15(4-6-16)17-13-25-20-19(17)18(7-10-24-20)29-14-21(22)8-11-23-12-9-21/h3-7,10,13,23H,8-9,11-12,14H2,1-2H3,(H,24,25)
InChIKeyKNRHILWOFZWKKS-UHFFFAOYSA-N
XLogP2.95
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 146333212) is 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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,N-dimethylbenzenesulfonamide?
The InChIKey is KNRHILWOFZWKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c1-26(2)30(27,28)16-5-3-15(4-6-16)17-13-25-20-19(17)18(7-10-24-20)29-14-21(22)8-11-23-12-9-21/h3-7,10,13,23H,8-9,11-12,14H2,1-2H3,(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,N-dimethylbenzenesulfonamide?
4-[4-[(4-fluoropiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146333212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).