N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine

C21H23N3O2S — CID 177315116

IUPACN-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine
SMILESCCNCc1cn(S(=O)(=O)c2cccnc2)c2c1CCCc1ccccc1-2
InChIInChI=1S/C21H23N3O2S/c1-2-22-13-17-15-24(27(25,26)18-9-6-12-23-14-18)21-19-10-4-3-7-16(19)8-5-11-20(17)21/h3-4,6-7,9-10,12,14-15,22H,2,5,8,11,13H2,1H3
InChIKeyRAJUJIDULSNHKS-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.39
Rot. Bonds5

About N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine

N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine (PubChem CID 177315116) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine
PubChem CID177315116
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine
SMILESCCNCc1cn(S(=O)(=O)c2cccnc2)c2c1CCCc1ccccc1-2
InChIInChI=1S/C21H23N3O2S/c1-2-22-13-17-15-24(27(25,26)18-9-6-12-23-14-18)21-19-10-4-3-7-16(19)8-5-11-20(17)21/h3-4,6-7,9-10,12,14-15,22H,2,5,8,11,13H2,1H3
InChIKeyRAJUJIDULSNHKS-UHFFFAOYSA-N
XLogP3.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine (CID 177315116) is N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine is CCNCc1cn(S(=O)(=O)c2cccnc2)c2c1CCCc1ccccc1-2.
What is the InChIKey of N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine?
The InChIKey is RAJUJIDULSNHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-22-13-17-15-24(27(25,26)18-9-6-12-23-14-18)21-19-10-4-3-7-16(19)8-5-11-20(17)21/h3-4,6-7,9-10,12,14-15,22H,2,5,8,11,13H2,1H3.
What are the key properties of N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine?
N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine has a molecular weight of 381.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pyridin-3-ylsulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl)methyl]ethanamine is sourced from PubChem (CID 177315116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).