N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H17ClF4N2O3S — CID 164861822

IUPACN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClF4N2O3S/c1-24(2)10-16(11-3-8-15(19)14(18)9-11)23-28(25,26)13-6-4-12(5-7-13)27-17(20,21)22/h3-9,16,23H,10H2,1-2H3/t16-/m1/s1
InChIKeyMACWZVNFKNEHGR-MRXNPFEDSA-N
MW440.85 g/mol
LogP3.96
Rot. Bonds7

About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861822) has the molecular formula C17H17ClF4N2O3S and a molecular weight of 440.85 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861822
Molecular FormulaC17H17ClF4N2O3S
Molecular Weight440.85 g/mol
Exact Mass440.06
IUPAC NameN-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClF4N2O3S/c1-24(2)10-16(11-3-8-15(19)14(18)9-11)23-28(25,26)13-6-4-12(5-7-13)27-17(20,21)22/h3-9,16,23H,10H2,1-2H3/t16-/m1/s1
InChIKeyMACWZVNFKNEHGR-MRXNPFEDSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861822) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is CN(C)C[C@@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is MACWZVNFKNEHGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17ClF4N2O3S/c1-24(2)10-16(11-3-8-15(19)14(18)9-11)23-28(25,26)13-6-4-12(5-7-13)27-17(20,21)22/h3-9,16,23H,10H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 440.85 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).