N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C16H15Cl2F3N2O3S — CID 164861851

IUPACN-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2F3N2O3S/c1-22-9-15(10-2-7-13(17)14(18)8-10)23-27(24,25)12-5-3-11(4-6-12)26-16(19,20)21/h2-8,15,22-23H,9H2,1H3/t15-/m0/s1
InChIKeyKOLADDAJTQVTEU-HNNXBMFYSA-N
MW443.27 g/mol
LogP4.13
Rot. Bonds7

About N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861851) has the molecular formula C16H15Cl2F3N2O3S and a molecular weight of 443.27 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861851
Molecular FormulaC16H15Cl2F3N2O3S
Molecular Weight443.27 g/mol
Exact Mass442.01
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCNC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl2F3N2O3S/c1-22-9-15(10-2-7-13(17)14(18)8-10)23-27(24,25)12-5-3-11(4-6-12)26-16(19,20)21/h2-8,15,22-23H,9H2,1H3/t15-/m0/s1
InChIKeyKOLADDAJTQVTEU-HNNXBMFYSA-N
XLogP4.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861851) is N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CNC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is KOLADDAJTQVTEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15Cl2F3N2O3S/c1-22-9-15(10-2-7-13(17)14(18)8-10)23-27(24,25)12-5-3-11(4-6-12)26-16(19,20)21/h2-8,15,22-23H,9H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 443.27 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)-2-(methylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).