azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate

C22H23Cl2FN2O3S — CID 173018768

IUPACazane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate
SMILESCS(=O)(=O)c1cccc(-c2cc3c(cc2F)C(c2ccc(Cl)c(Cl)c2)CNC3)c1.N.O
InChIInChI=1S/C22H18Cl2FNO2S.H3N.H2O/c1-29(27,28)16-4-2-3-13(7-16)18-8-15-11-26-12-19(17(15)10-22(18)25)14-5-6-20(23)21(24)9-14;;/h2-10,19,26H,11-12H2,1H3;1H3;1H2
InChIKeyRVRRCNPWTRHRNT-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.78
Rot. Bonds3

About azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate

azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate (PubChem CID 173018768) has the molecular formula C22H23Cl2FN2O3S and a molecular weight of 485.41 g/mol. Its IUPAC name is azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate.

Molecular Properties

Compound Nameazane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate
PubChem CID173018768
Molecular FormulaC22H23Cl2FN2O3S
Molecular Weight485.41 g/mol
Exact Mass484.08
IUPAC Nameazane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate
SMILESCS(=O)(=O)c1cccc(-c2cc3c(cc2F)C(c2ccc(Cl)c(Cl)c2)CNC3)c1.N.O
InChIInChI=1S/C22H18Cl2FNO2S.H3N.H2O/c1-29(27,28)16-4-2-3-13(7-16)18-8-15-11-26-12-19(17(15)10-22(18)25)14-5-6-20(23)21(24)9-14;;/h2-10,19,26H,11-12H2,1H3;1H3;1H2
InChIKeyRVRRCNPWTRHRNT-UHFFFAOYSA-N
XLogP4.78
TPSA112.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate?
The IUPAC name of azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate (CID 173018768) is azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate.
What is the SMILES notation for azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate?
The canonical SMILES for azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate is CS(=O)(=O)c1cccc(-c2cc3c(cc2F)C(c2ccc(Cl)c(Cl)c2)CNC3)c1.N.O.
What is the InChIKey of azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate?
The InChIKey is RVRRCNPWTRHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FNO2S.H3N.H2O/c1-29(27,28)16-4-2-3-13(7-16)18-8-15-11-26-12-19(17(15)10-22(18)25)14-5-6-20(23)21(24)9-14;;/h2-10,19,26H,11-12H2,1H3;1H3;1H2.
What are the key properties of azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate?
azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate has a molecular weight of 485.41 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(3,4-dichlorophenyl)-6-fluoro-7-(3-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrate is sourced from PubChem (CID 173018768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).