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

C23H23ClN6O2S — CID 50938936

IUPACN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)c1cccnc1
InChIInChI=1S/C23H23ClN6O2S/c24-21-11-15(20-14-27-23-19(20)4-2-10-26-23)12-22(29-21)28-16-5-7-17(8-6-16)30-33(31,32)18-3-1-9-25-13-18/h1-4,9-14,16-17,30H,5-8H2,(H,26,27)(H,28,29)
InChIKeyHHTDJCCXALJSKN-UHFFFAOYSA-N
MW483.00 g/mol
LogP4.37
Rot. Bonds6

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

N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide (PubChem CID 50938936) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide
PubChem CID50938936
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC NameN-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)c1cccnc1
InChIInChI=1S/C23H23ClN6O2S/c24-21-11-15(20-14-27-23-19(20)4-2-10-26-23)12-22(29-21)28-16-5-7-17(8-6-16)30-33(31,32)18-3-1-9-25-13-18/h1-4,9-14,16-17,30H,5-8H2,(H,26,27)(H,28,29)
InChIKeyHHTDJCCXALJSKN-UHFFFAOYSA-N
XLogP4.37
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.37
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-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide?
The IUPAC name of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide (CID 50938936) is N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide is O=S(=O)(NC1CCC(Nc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)CC1)c1cccnc1.
What is the InChIKey of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide?
The InChIKey is HHTDJCCXALJSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c24-21-11-15(20-14-27-23-19(20)4-2-10-26-23)12-22(29-21)28-16-5-7-17(8-6-16)30-33(31,32)18-3-1-9-25-13-18/h1-4,9-14,16-17,30H,5-8H2,(H,26,27)(H,28,29).
What are the key properties of N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide?
N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide has a molecular weight of 483.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]amino]cyclohexyl]pyridine-3-sulfonamide is sourced from PubChem (CID 50938936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).