1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine

C16H16ClN3O2S — CID 86689850

IUPAC1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C(C)N)c(Cl)cc32)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-10-3-5-12(6-4-10)23(21,22)20-8-7-14-15(20)9-13(17)16(19-14)11(2)18/h3-9,11H,18H2,1-2H3
InChIKeyJIJRSSWGRWIPQY-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.25
Rot. Bonds3

About 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine

1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine (PubChem CID 86689850) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine.

Molecular Properties

Compound Name1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine
PubChem CID86689850
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine
SMILESCc1ccc(S(=O)(=O)n2ccc3nc(C(C)N)c(Cl)cc32)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-10-3-5-12(6-4-10)23(21,22)20-8-7-14-15(20)9-13(17)16(19-14)11(2)18/h3-9,11H,18H2,1-2H3
InChIKeyJIJRSSWGRWIPQY-UHFFFAOYSA-N
XLogP3.25
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 86689856
2-chloro-4-methyl-5-(4-methylphenyl)sulfonylpyrrolo[3,2-d]pyrimidine
CID 142498326
6-(chloromethyl)-1-(4-methylphenyl)sulfonylindole
CID 14882501
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
1-(4-tert-butylphenyl)sulfonyl-5-chloropyrrolo[3,2-b]pyridine
CID 141163503
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
3-chloro-4-[4-chloro-1-(4-methylphenyl)sulfonylindol-5-yl]oxyaniline
CID 164606555
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridine
CID 18176436
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine?
The IUPAC name of 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine (CID 86689850) is 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine.
What is the SMILES notation for 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine?
The canonical SMILES for 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine is Cc1ccc(S(=O)(=O)n2ccc3nc(C(C)N)c(Cl)cc32)cc1.
What is the InChIKey of 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine?
The InChIKey is JIJRSSWGRWIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-10-3-5-12(6-4-10)23(21,22)20-8-7-14-15(20)9-13(17)16(19-14)11(2)18/h3-9,11H,18H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine?
1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine has a molecular weight of 349.84 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-5-yl]ethanamine is sourced from PubChem (CID 86689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).