N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide

C20H17ClN4O2S — CID 141461659

IUPACN-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCCc1cc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cnc2[nH]1
InChIInChI=1S/C20H17ClN4O2S/c1-2-16-9-13-8-14(12-23-20(13)24-16)15-10-18(19(21)22-11-15)25-28(26,27)17-6-4-3-5-7-17/h3-12,25H,2H2,1H3,(H,23,24)
InChIKeyBSJSPQRAFBNSLR-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.64
Rot. Bonds5

About N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide

N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 141461659) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID141461659
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCCc1cc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cnc2[nH]1
InChIInChI=1S/C20H17ClN4O2S/c1-2-16-9-13-8-14(12-23-20(13)24-16)15-10-18(19(21)22-11-15)25-28(26,27)17-6-4-3-5-7-17/h3-12,25H,2H2,1H3,(H,23,24)
InChIKeyBSJSPQRAFBNSLR-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide (CID 141461659) is N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide is CCc1cc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cnc2[nH]1.
What is the InChIKey of N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is BSJSPQRAFBNSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-2-16-9-13-8-14(12-23-20(13)24-16)15-10-18(19(21)22-11-15)25-28(26,27)17-6-4-3-5-7-17/h3-12,25H,2H2,1H3,(H,23,24).
What are the key properties of N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide?
N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 141461659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).