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

C25H31ClN4O4S — CID 69481247

IUPACN-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4O4S/c1-35(31,32)30(22-5-2-4-21(26)14-22)12-11-29-18-24-16-28(17-25(19-29)34-24)10-3-13-33-23-8-6-20(15-27)7-9-23/h2,4-9,14,24-25H,3,10-13,16-19H2,1H3
InChIKeyNDWWBYOHGVAVIB-UHFFFAOYSA-N
MW519.07 g/mol
LogP2.83
Rot. Bonds10

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

N-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 69481247) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is N-(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 NameN-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
PubChem CID69481247
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC NameN-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4O4S/c1-35(31,32)30(22-5-2-4-21(26)14-22)12-11-29-18-24-16-28(17-25(19-29)34-24)10-3-13-33-23-8-6-20(15-27)7-9-23/h2,4-9,14,24-25H,3,10-13,16-19H2,1H3
InChIKeyNDWWBYOHGVAVIB-UHFFFAOYSA-N
XLogP2.83
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(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 N-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 69481247) is N-(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 N-(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 N-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)N(CCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2)c1cccc(Cl)c1.
What is the InChIKey of N-(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 NDWWBYOHGVAVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-35(31,32)30(22-5-2-4-21(26)14-22)12-11-29-18-24-16-28(17-25(19-29)34-24)10-3-13-33-23-8-6-20(15-27)7-9-23/h2,4-9,14,24-25H,3,10-13,16-19H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
N-(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 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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 69481247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).