5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine

C20H18ClN5O3S — CID 164559127

IUPAC5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine
SMILESCNc1c(N)ncc(Oc2cnc3c(c2)cc(C)n3S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C20H18ClN5O3S/c1-12-8-13-9-14(29-16-11-24-19(22)18(23-2)17(16)21)10-25-20(13)26(12)30(27,28)15-6-4-3-5-7-15/h3-11,23H,1-2H3,(H2,22,24)
InChIKeyODFJPOQTZBELLD-UHFFFAOYSA-N
MW443.92 g/mol
LogP4.05
Rot. Bonds5

About 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine

5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine (PubChem CID 164559127) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine
PubChem CID164559127
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine
SMILESCNc1c(N)ncc(Oc2cnc3c(c2)cc(C)n3S(=O)(=O)c2ccccc2)c1Cl
InChIInChI=1S/C20H18ClN5O3S/c1-12-8-13-9-14(29-16-11-24-19(22)18(23-2)17(16)21)10-25-20(13)26(12)30(27,28)15-6-4-3-5-7-15/h3-11,23H,1-2H3,(H2,22,24)
InChIKeyODFJPOQTZBELLD-UHFFFAOYSA-N
XLogP4.05
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine (CID 164559127) is 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine is CNc1c(N)ncc(Oc2cnc3c(c2)cc(C)n3S(=O)(=O)c2ccccc2)c1Cl.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine?
The InChIKey is ODFJPOQTZBELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-12-8-13-9-14(29-16-11-24-19(22)18(23-2)17(16)21)10-25-20(13)26(12)30(27,28)15-6-4-3-5-7-15/h3-11,23H,1-2H3,(H2,22,24).
What are the key properties of 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine?
5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine has a molecular weight of 443.92 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-5-yl]oxy-4-chloro-3-N-methylpyridine-2,3-diamine is sourced from PubChem (CID 164559127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).