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

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

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 11691395) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name	N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID	11691395
Molecular Formula	C22H30N6O4S
Molecular Weight	474.59 g/mol
Exact Mass	474.20
IUPAC Name	N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILES	Cn1cnc(S(=O)(=O)NCCN2CC3CN(CCCOc4ccc(C#N)cc4)CC(C2)O3)c1
InChI	InChI=1S/C22H30N6O4S/c1-26-16-22(24-17-26)33(29,30)25-7-9-28-14-20-12-27(13-21(15-28)32-20)8-2-10-31-19-5-3-18(11-23)4-6-19/h3-6,16-17,20-21,25H,2,7-10,12-15H2,1H3
InChIKey	IUXXPERGRRBARE-UHFFFAOYSA-N
XLogP	0.42
TPSA	112.72 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide (CID 11691395) is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide.

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

The canonical SMILES for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCN2CC3CN(CCCOc4ccc(C#N)cc4)CC(C2)O3)c1.

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

The InChIKey is IUXXPERGRRBARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-26-16-22(24-17-26)33(29,30)25-7-9-28-14-20-12-27(13-21(15-28)32-20)8-2-10-31-19-5-3-18(11-23)4-6-19/h3-6,16-17,20-21,25H,2,7-10,12-15H2,1H3.

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

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 474.59 g/mol, XLogP of 0.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11691395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).