N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

C21H24N4O4S — CID 146333151

IUPACN-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCC(=O)N1CC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1
InChIInChI=1S/C21H24N4O4S/c1-14(26)25-11-16(12-25)13-29-19-7-8-22-21-20(19)18(10-23-21)17-5-3-15(4-6-17)9-24-30(2,27)28/h3-8,10,16,24H,9,11-13H2,1-2H3,(H,22,23)
InChIKeyTUYXRSBOFJODAA-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.14
Rot. Bonds7

About N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 146333151) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
PubChem CID146333151
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCC(=O)N1CC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1
InChIInChI=1S/C21H24N4O4S/c1-14(26)25-11-16(12-25)13-29-19-7-8-22-21-20(19)18(10-23-21)17-5-3-15(4-6-17)9-24-30(2,27)28/h3-8,10,16,24H,9,11-13H2,1-2H3,(H,22,23)
InChIKeyTUYXRSBOFJODAA-UHFFFAOYSA-N
XLogP2.14
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (CID 146333151) is N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is CC(=O)N1CC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)C1.
What is the InChIKey of N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is TUYXRSBOFJODAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14(26)25-11-16(12-25)13-29-19-7-8-22-21-20(19)18(10-23-21)17-5-3-15(4-6-17)9-24-30(2,27)28/h3-8,10,16,24H,9,11-13H2,1-2H3,(H,22,23).
What are the key properties of N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(1-acetylazetidin-3-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 146333151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).