methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate

C19H19Cl2F3N2O5S — CID 164862346

IUPACmethyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](CN(C)C)c2ccc(Cl)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H19Cl2F3N2O5S/c1-26(2)10-16(11-4-6-14(20)15(21)8-11)25-32(28,29)12-5-7-17(31-19(22,23)24)13(9-12)18(27)30-3/h4-9,16,25H,10H2,1-3H3/t16-/m1/s1
InChIKeyDNBOVLBOUUXYNQ-MRXNPFEDSA-N
MW515.34 g/mol
LogP4.26
Rot. Bonds8

About methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate

methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate (PubChem CID 164862346) has the molecular formula C19H19Cl2F3N2O5S and a molecular weight of 515.34 g/mol. Its IUPAC name is methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
PubChem CID164862346
Molecular FormulaC19H19Cl2F3N2O5S
Molecular Weight515.34 g/mol
Exact Mass514.03
IUPAC Namemethyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](CN(C)C)c2ccc(Cl)c(Cl)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H19Cl2F3N2O5S/c1-26(2)10-16(11-4-6-14(20)15(21)8-11)25-32(28,29)12-5-7-17(31-19(22,23)24)13(9-12)18(27)30-3/h4-9,16,25H,10H2,1-3H3/t16-/m1/s1
InChIKeyDNBOVLBOUUXYNQ-MRXNPFEDSA-N
XLogP4.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-2-nitro-3-(trifluoromethoxy)benzenesulfonamide
CID 164862145
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3-nitro-4-(trifluoromethyl)benzenesulfonamide
CID 164862022
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
CID 164862517
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate (CID 164862346) is methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(S(=O)(=O)N[C@H](CN(C)C)c2ccc(Cl)c(Cl)c2)ccc1OC(F)(F)F.
What is the InChIKey of methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate?
The InChIKey is DNBOVLBOUUXYNQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19Cl2F3N2O5S/c1-26(2)10-16(11-4-6-14(20)15(21)8-11)25-32(28,29)12-5-7-17(31-19(22,23)24)13(9-12)18(27)30-3/h4-9,16,25H,10H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate?
methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate has a molecular weight of 515.34 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 164862346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).