5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide

C22H29ClN6O4S — CID 11641986

About 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide

5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 11641986) has the molecular formula C22H29ClN6O4S and a molecular weight of 509.03 g/mol. Its IUPAC name is 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
• PubChem CID: 11641986
• Molecular Formula: C22H29ClN6O4S
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.17
• IUPAC Name: 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
• SMILES: Cc1nn(C)c(Cl)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2
• InChI: InChI=1S/C22H29ClN6O4S/c1-16-21(22(23)27(2)26-16)34(30,31)25-7-8-28-12-19-14-29(15-20(13-28)33-19)9-10-32-18-5-3-17(11-24)4-6-18/h3-6,19-20,25H,7-10,12-15H2,1-2H3
• InChIKey: XETZHZZXWRLZBZ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 112.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The IUPAC name of 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 11641986) is 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide.

What is the SMILES notation for 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The canonical SMILES for 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3)CC(C1)O2.

What is the InChIKey of 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?

The InChIKey is XETZHZZXWRLZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O4S/c1-16-21(22(23)27(2)26-16)34(30,31)25-7-8-28-12-19-14-29(15-20(13-28)33-19)9-10-32-18-5-3-17(11-24)4-6-18/h3-6,19-20,25H,7-10,12-15H2,1-2H3.

What are the key properties of 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide?

5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 509.03 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 11641986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).