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

C21H22ClN3O2S — CID 71840233

IUPAC3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine
SMILESCCn1cc(C2=CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c2cccnc21
InChIInChI=1S/C21H22ClN3O2S/c1-3-24-14-19(18-5-4-10-23-21(18)24)16-8-11-25(12-9-16)28(26,27)17-7-6-15(2)20(22)13-17/h4-8,10,13-14H,3,9,11-12H2,1-2H3
InChIKeyCOZCBNMMZVOQLO-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.50
Rot. Bonds4

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

3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine (PubChem CID 71840233) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine
PubChem CID71840233
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine
SMILESCCn1cc(C2=CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c2cccnc21
InChIInChI=1S/C21H22ClN3O2S/c1-3-24-14-19(18-5-4-10-23-21(18)24)16-8-11-25(12-9-16)28(26,27)17-7-6-15(2)20(22)13-17/h4-8,10,13-14H,3,9,11-12H2,1-2H3
InChIKeyCOZCBNMMZVOQLO-UHFFFAOYSA-N
XLogP4.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine (CID 71840233) is 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine is CCn1cc(C2=CCN(S(=O)(=O)c3ccc(C)c(Cl)c3)CC2)c2cccnc21.
What is the InChIKey of 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine?
The InChIKey is COZCBNMMZVOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-24-14-19(18-5-4-10-23-21(18)24)16-8-11-25(12-9-16)28(26,27)17-7-6-15(2)20(22)13-17/h4-8,10,13-14H,3,9,11-12H2,1-2H3.
What are the key properties of 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine?
3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine has a molecular weight of 415.95 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-ethylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71840233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).