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

C22H22ClN5O3S — CID 50940216

IUPACN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide
SMILESO=S(=O)(NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1)c1ccco1
InChIInChI=1S/C22H22ClN5O3S/c23-19-10-14(18-13-25-22-17(18)6-2-8-24-22)11-20(27-19)26-15-4-1-5-16(12-15)28-32(29,30)21-7-3-9-31-21/h2-3,6-11,13,15-16,28H,1,4-5,12H2,(H,24,25)(H,26,27)
InChIKeyJSXRITJSWAPEAR-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.57
Rot. Bonds6

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

N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide (PubChem CID 50940216) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide
PubChem CID50940216
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC NameN-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide
SMILESO=S(=O)(NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1)c1ccco1
InChIInChI=1S/C22H22ClN5O3S/c23-19-10-14(18-13-25-22-17(18)6-2-8-24-22)11-20(27-19)26-15-4-1-5-16(12-15)28-32(29,30)21-7-3-9-31-21/h2-3,6-11,13,15-16,28H,1,4-5,12H2,(H,24,25)(H,26,27)
InChIKeyJSXRITJSWAPEAR-UHFFFAOYSA-N
XLogP4.57
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.57
H-Bond Donors ≤ 53
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 N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide?
The IUPAC name of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide (CID 50940216) is N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide.
What is the SMILES notation for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide?
The canonical SMILES for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide is O=S(=O)(NC1CCCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)C1)c1ccco1.
What is the InChIKey of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide?
The InChIKey is JSXRITJSWAPEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-19-10-14(18-13-25-22-17(18)6-2-8-24-22)11-20(27-19)26-15-4-1-5-16(12-15)28-32(29,30)21-7-3-9-31-21/h2-3,6-11,13,15-16,28H,1,4-5,12H2,(H,24,25)(H,26,27).
What are the key properties of N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide?
N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide has a molecular weight of 471.97 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]furan-2-sulfonamide is sourced from PubChem (CID 50940216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).