2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide

C19H21F3N2O6S — CID 133166604

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H21F3N2O6S/c1-12(18(25)23-13-5-8-15(9-6-13)30-19(20,21)22)24(31(4,26)27)14-7-10-16(28-2)17(11-14)29-3/h5-12H,1-4H3,(H,23,25)
InChIKeyMQNACIDSDVNMMI-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.40
Rot. Bonds8

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 133166604) has the molecular formula C19H21F3N2O6S and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID133166604
Molecular FormulaC19H21F3N2O6S
Molecular Weight462.45 g/mol
Exact Mass462.11
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H21F3N2O6S/c1-12(18(25)23-13-5-8-15(9-6-13)30-19(20,21)22)24(31(4,26)27)14-7-10-16(28-2)17(11-14)29-3/h5-12H,1-4H3,(H,23,25)
InChIKeyMQNACIDSDVNMMI-UHFFFAOYSA-N
XLogP3.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125075043
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125072382
methyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoylamino]benzoate
CID 132670718
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166605
2-(3-chloro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133168887
N-(3,4-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674088
N-(3,5-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674090
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
(2S)-N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 1003077
(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
(2S)-N-(4-iodophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 998779

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 133166604) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide is COc1ccc(N(C(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is MQNACIDSDVNMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O6S/c1-12(18(25)23-13-5-8-15(9-6-13)30-19(20,21)22)24(31(4,26)27)14-7-10-16(28-2)17(11-14)29-3/h5-12H,1-4H3,(H,23,25).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 462.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 133166604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).