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

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

1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 11533694) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound Name	1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
PubChem CID	11533694
Molecular Formula	C25H31ClN4O4S
Molecular Weight	519.07 g/mol
Exact Mass	518.18
IUPAC Name	1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILES	N#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)Cc4cccc(Cl)c4)CC(C2)O3)cc1
InChI	InChI=1S/C25H31ClN4O4S/c26-22-4-1-3-21(13-22)19-35(31,32)28-9-11-30-17-24-15-29(16-25(18-30)34-24)10-2-12-33-23-7-5-20(14-27)6-8-23/h1,3-8,13,24-25,28H,2,9-12,15-19H2
InChIKey	WNISDSGJYBZINT-UHFFFAOYSA-N
XLogP	2.49
TPSA	94.90 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 11533694) is 1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

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

The canonical SMILES for 1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is N#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)Cc4cccc(Cl)c4)CC(C2)O3)cc1.

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

The InChIKey is WNISDSGJYBZINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c26-22-4-1-3-21(13-22)19-35(31,32)28-9-11-30-17-24-15-29(16-25(18-30)34-24)10-2-12-33-23-7-5-20(14-27)6-8-23/h1,3-8,13,24-25,28H,2,9-12,15-19H2.

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

1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide has a molecular weight of 519.07 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 11533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).