1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride

C21H21Cl2FN2O2S — CID 177315200

IUPAC1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2ccc(F)c(Cl)c2)c2c1CCCc1ccccc1-2.Cl
InChIInChI=1S/C21H20ClFN2O2S.ClH/c1-24-12-15-13-25(28(26,27)16-9-10-20(23)19(22)11-16)21-17-7-3-2-5-14(17)6-4-8-18(15)21;/h2-3,5,7,9-11,13,24H,4,6,8,12H2,1H3;1H
InChIKeyZOPHDKQXNPBSTE-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.81
Rot. Bonds4

About 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride

1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride (PubChem CID 177315200) has the molecular formula C21H21Cl2FN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride
PubChem CID177315200
Molecular FormulaC21H21Cl2FN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cn(S(=O)(=O)c2ccc(F)c(Cl)c2)c2c1CCCc1ccccc1-2.Cl
InChIInChI=1S/C21H20ClFN2O2S.ClH/c1-24-12-15-13-25(28(26,27)16-9-10-20(23)19(22)11-16)21-17-7-3-2-5-14(17)6-4-8-18(15)21;/h2-3,5,7,9-11,13,24H,4,6,8,12H2,1H3;1H
InChIKeyZOPHDKQXNPBSTE-UHFFFAOYSA-N
XLogP4.81
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride (CID 177315200) is 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride is CNCc1cn(S(=O)(=O)c2ccc(F)c(Cl)c2)c2c1CCCc1ccccc1-2.Cl.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is ZOPHDKQXNPBSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2S.ClH/c1-24-12-15-13-25(28(26,27)16-9-10-20(23)19(22)11-16)21-17-7-3-2-5-14(17)6-4-8-18(15)21;/h2-3,5,7,9-11,13,24H,4,6,8,12H2,1H3;1H.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride?
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 455.38 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)sulfonyl-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-5-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 177315200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).