N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide

C19H17ClN6O2S — CID 87191566

IUPACN-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1cccnc1
InChIInChI=1S/C19H17ClN6O2S/c20-17-9-13(16-12-24-19-15(16)4-2-6-23-19)10-18(26-17)22-7-8-25-29(27,28)14-3-1-5-21-11-14/h1-6,9-12,25H,7-8H2,(H,22,26)(H,23,24)
InChIKeyISJSSEUJFAGJEB-UHFFFAOYSA-N
MW428.91 g/mol
LogP3.06
Rot. Bonds7

About N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide

N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide (PubChem CID 87191566) has the molecular formula C19H17ClN6O2S and a molecular weight of 428.91 g/mol. Its IUPAC name is N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
PubChem CID87191566
Molecular FormulaC19H17ClN6O2S
Molecular Weight428.91 g/mol
Exact Mass428.08
IUPAC NameN-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1cccnc1
InChIInChI=1S/C19H17ClN6O2S/c20-17-9-13(16-12-24-19-15(16)4-2-6-23-19)10-18(26-17)22-7-8-25-29(27,28)14-3-1-5-21-11-14/h1-6,9-12,25H,7-8H2,(H,22,26)(H,23,24)
InChIKeyISJSSEUJFAGJEB-UHFFFAOYSA-N
XLogP3.06
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide (CID 87191566) is N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide is O=S(=O)(NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1cccnc1.
What is the InChIKey of N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide?
The InChIKey is ISJSSEUJFAGJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S/c20-17-9-13(16-12-24-19-15(16)4-2-6-23-19)10-18(26-17)22-7-8-25-29(27,28)14-3-1-5-21-11-14/h1-6,9-12,25H,7-8H2,(H,22,26)(H,23,24).
What are the key properties of N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide?
N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide has a molecular weight of 428.91 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 87191566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).