4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C24H22BrClN4O2S — CID 86649871

IUPAC4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(Br)cnc21
InChIInChI=1S/C24H22BrClN4O2S/c25-17-13-20-21(16-11-22(26)29-23(12-16)28-18-7-3-1-4-8-18)15-30(24(20)27-14-17)33(31,32)19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,28,29)
InChIKeyUVPSIQONWXXOQF-UHFFFAOYSA-N
MW545.89 g/mol
LogP6.50
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 86649871) has the molecular formula C24H22BrClN4O2S and a molecular weight of 545.89 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID86649871
Molecular FormulaC24H22BrClN4O2S
Molecular Weight545.89 g/mol
Exact Mass544.03
IUPAC Name4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(Br)cnc21
InChIInChI=1S/C24H22BrClN4O2S/c25-17-13-20-21(16-11-22(26)29-23(12-16)28-18-7-3-1-4-8-18)15-30(24(20)27-14-17)33(31,32)19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,28,29)
InChIKeyUVPSIQONWXXOQF-UHFFFAOYSA-N
XLogP6.50
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 86649871) is 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(Br)cnc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is UVPSIQONWXXOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O2S/c25-17-13-20-21(16-11-22(26)29-23(12-16)28-18-7-3-1-4-8-18)15-30(24(20)27-14-17)33(31,32)19-9-5-2-6-10-19/h2,5-6,9-15,18H,1,3-4,7-8H2,(H,28,29).
What are the key properties of 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 545.89 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 86649871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).