3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

C24H24ClN5O2S — CID 87191496

IUPAC3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1
InChIInChI=1S/C24H24ClN5O2S/c25-22-11-16(12-23(30-22)29-18-6-2-1-3-7-18)21-14-28-24-20(21)10-17(13-27-24)15-5-4-8-19(9-15)33(26,31)32/h4-5,8-14,18H,1-3,6-7H2,(H,27,28)(H,29,30)(H2,26,31,32)
InChIKeyKBYZOGXCAAVSSV-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.34
Rot. Bonds5

About 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide

3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (PubChem CID 87191496) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
PubChem CID87191496
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC Name3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1
InChIInChI=1S/C24H24ClN5O2S/c25-22-11-16(12-23(30-22)29-18-6-2-1-3-7-18)21-14-28-24-20(21)10-17(13-27-24)15-5-4-8-19(9-15)33(26,31)32/h4-5,8-14,18H,1-3,6-7H2,(H,27,28)(H,29,30)(H2,26,31,32)
InChIKeyKBYZOGXCAAVSSV-UHFFFAOYSA-N
XLogP5.34
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The IUPAC name of 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide (CID 87191496) is 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(Cl)nc(NC5CCCCC5)c4)c3c2)c1.
What is the InChIKey of 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
The InChIKey is KBYZOGXCAAVSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c25-22-11-16(12-23(30-22)29-18-6-2-1-3-7-18)21-14-28-24-20(21)10-17(13-27-24)15-5-4-8-19(9-15)33(26,31)32/h4-5,8-14,18H,1-3,6-7H2,(H,27,28)(H,29,30)(H2,26,31,32).
What are the key properties of 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide?
3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide has a molecular weight of 482.01 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-6-(cyclohexylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzenesulfonamide is sourced from PubChem (CID 87191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).