3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine

C20H20ClN3O3S — CID 53161184

IUPAC3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-23-13-17(16-4-3-9-22-20(16)23)14-7-10-24(11-8-14)28(25,26)15-5-6-19(27-2)18(21)12-15/h3-7,9,12-13H,8,10-11H2,1-2H3
InChIKeyZJHQMOVVHZXNRL-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.71
Rot. Bonds4

About 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine

3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53161184) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53161184
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC Name3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCOc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1Cl
InChIInChI=1S/C20H20ClN3O3S/c1-23-13-17(16-4-3-9-22-20(16)23)14-7-10-24(11-8-14)28(25,26)15-5-6-19(27-2)18(21)12-15/h3-7,9,12-13H,8,10-11H2,1-2H3
InChIKeyZJHQMOVVHZXNRL-UHFFFAOYSA-N
XLogP3.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (CID 53161184) is 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine is COc1ccc(S(=O)(=O)N2CC=C(c3cn(C)c4ncccc34)CC2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is ZJHQMOVVHZXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-23-13-17(16-4-3-9-22-20(16)23)14-7-10-24(11-8-14)28(25,26)15-5-6-19(27-2)18(21)12-15/h3-7,9,12-13H,8,10-11H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 417.92 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).