N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide

C25H31FN4O2S — CID 70151654

IUPACN-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C25H31FN4O2S/c1-33(31,32)30(16-20-3-9-23(26)10-4-20)25-21-7-8-22(25)18-29(17-21)14-2-13-28-24-11-5-19(15-27)6-12-24/h3-6,9-12,21-22,25,28H,2,7-8,13-14,16-18H2,1H3
InChIKeyUVFXPGSNOMZPRV-UHFFFAOYSA-N
MW470.61 g/mol
LogP3.67
Rot. Bonds9

About N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide

N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (PubChem CID 70151654) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
PubChem CID70151654
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(F)cc1)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2
InChIInChI=1S/C25H31FN4O2S/c1-33(31,32)30(16-20-3-9-23(26)10-4-20)25-21-7-8-22(25)18-29(17-21)14-2-13-28-24-11-5-19(15-27)6-12-24/h3-6,9-12,21-22,25,28H,2,7-8,13-14,16-18H2,1H3
InChIKeyUVFXPGSNOMZPRV-UHFFFAOYSA-N
XLogP3.67
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide (CID 70151654) is N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(F)cc1)C1C2CCC1CN(CCCNc1ccc(C#N)cc1)C2.
What is the InChIKey of N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
The InChIKey is UVFXPGSNOMZPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-33(31,32)30(16-20-3-9-23(26)10-4-20)25-21-7-8-22(25)18-29(17-21)14-2-13-28-24-11-5-19(15-27)6-12-24/h3-6,9-12,21-22,25,28H,2,7-8,13-14,16-18H2,1H3.
What are the key properties of N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide?
N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide has a molecular weight of 470.61 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide is sourced from PubChem (CID 70151654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).