2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine

C16H17N3O2S — CID 45487099

IUPAC2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine
SMILESCc1cccc(S(=O)(=O)c2cn(CCN)c3cccnc23)c1
InChIInChI=1S/C16H17N3O2S/c1-12-4-2-5-13(10-12)22(20,21)15-11-19(9-7-17)14-6-3-8-18-16(14)15/h2-6,8,10-11H,7,9,17H2,1H3
InChIKeyUYAYAJOXPNRHRA-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.14
Rot. Bonds4

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

2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine (PubChem CID 45487099) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine
PubChem CID45487099
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine
SMILESCc1cccc(S(=O)(=O)c2cn(CCN)c3cccnc23)c1
InChIInChI=1S/C16H17N3O2S/c1-12-4-2-5-13(10-12)22(20,21)15-11-19(9-7-17)14-6-3-8-18-16(14)15/h2-6,8,10-11H,7,9,17H2,1H3
InChIKeyUYAYAJOXPNRHRA-UHFFFAOYSA-N
XLogP2.14
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine?
The IUPAC name of 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine (CID 45487099) is 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine?
The canonical SMILES for 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine is Cc1cccc(S(=O)(=O)c2cn(CCN)c3cccnc23)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine?
The InChIKey is UYAYAJOXPNRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-12-4-2-5-13(10-12)22(20,21)15-11-19(9-7-17)14-6-3-8-18-16(14)15/h2-6,8,10-11H,7,9,17H2,1H3.
What are the key properties of 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine?
2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine has a molecular weight of 315.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-1-yl]ethanamine is sourced from PubChem (CID 45487099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).