N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide

C25H25N3O2S — CID 53309971

IUPACN-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2
InChIInChI=1S/C25H25N3O2S/c1-31(29,30)27-21-11-9-19-10-12-24-23(25(22(19)16-21)28-13-5-6-14-28)15-20(17-26-24)18-7-3-2-4-8-18/h2-4,7-12,15-17,25,27H,5-6,13-14H2,1H3
InChIKeyAAPKMLWLODKOBC-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.79
Rot. Bonds4

About N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide

N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (PubChem CID 53309971) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
PubChem CID53309971
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2
InChIInChI=1S/C25H25N3O2S/c1-31(29,30)27-21-11-9-19-10-12-24-23(25(22(19)16-21)28-13-5-6-14-28)15-20(17-26-24)18-7-3-2-4-8-18/h2-4,7-12,15-17,25,27H,5-6,13-14H2,1H3
InChIKeyAAPKMLWLODKOBC-UHFFFAOYSA-N
XLogP4.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The IUPAC name of N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide (CID 53309971) is N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide.
What is the SMILES notation for N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The canonical SMILES for N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(N1CCCC1)c1cc(-c3ccccc3)cnc1C=C2.
What is the InChIKey of N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
The InChIKey is AAPKMLWLODKOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-31(29,30)27-21-11-9-19-10-12-24-23(25(22(19)16-21)28-13-5-6-14-28)15-20(17-26-24)18-7-3-2-4-8-18/h2-4,7-12,15-17,25,27H,5-6,13-14H2,1H3.
What are the key properties of N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide?
N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenyl-2-pyrrolidin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide is sourced from PubChem (CID 53309971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).