N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide

C17H16Cl2F3NO4S — CID 164861853

IUPACN-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOCC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3NO4S/c1-26-9-8-16(11-2-7-14(18)15(19)10-11)23-28(24,25)13-5-3-12(4-6-13)27-17(20,21)22/h2-7,10,16,23H,8-9H2,1H3/t16-/m0/s1
InChIKeyWMJOUVPAEAONFM-INIZCTEOSA-N
MW458.29 g/mol
LogP4.95
Rot. Bonds8

About N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164861853) has the molecular formula C17H16Cl2F3NO4S and a molecular weight of 458.29 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164861853
Molecular FormulaC17H16Cl2F3NO4S
Molecular Weight458.29 g/mol
Exact Mass457.01
IUPAC NameN-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCOCC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2F3NO4S/c1-26-9-8-16(11-2-7-14(18)15(19)10-11)23-28(24,25)13-5-3-12(4-6-13)27-17(20,21)22/h2-7,10,16,23H,8-9H2,1H3/t16-/m0/s1
InChIKeyWMJOUVPAEAONFM-INIZCTEOSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.29
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164861853) is N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is COCC[C@H](NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WMJOUVPAEAONFM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16Cl2F3NO4S/c1-26-9-8-16(11-2-7-14(18)15(19)10-11)23-28(24,25)13-5-3-12(4-6-13)27-17(20,21)22/h2-7,10,16,23H,8-9H2,1H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 458.29 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dichlorophenyl)-3-methoxypropyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164861853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).