2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide

C21H24ClF3N2O4S — CID 133240317

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24ClF3N2O4S/c1-13-9-14(2)11-17(10-13)31-8-7-26-20(28)15(3)27(32(4,29)30)16-5-6-19(22)18(12-16)21(23,24)25/h5-6,9-12,15H,7-8H2,1-4H3,(H,26,28)
InChIKeyKROVEMIYQRLNFQ-UHFFFAOYSA-N
MW492.95 g/mol
LogP4.33
Rot. Bonds8

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide (PubChem CID 133240317) has the molecular formula C21H24ClF3N2O4S and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
PubChem CID133240317
Molecular FormulaC21H24ClF3N2O4S
Molecular Weight492.95 g/mol
Exact Mass492.11
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide
SMILESCc1cc(C)cc(OCCNC(=O)C(C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1
InChIInChI=1S/C21H24ClF3N2O4S/c1-13-9-14(2)11-17(10-13)31-8-7-26-20(28)15(3)27(32(4,29)30)16-5-6-19(22)18(12-16)21(23,24)25/h5-6,9-12,15H,7-8H2,1-4H3,(H,26,28)
InChIKeyKROVEMIYQRLNFQ-UHFFFAOYSA-N
XLogP4.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 125070834
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132674576
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132667602
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 125078154
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-cyclopentylsulfanylethyl)propanamide
CID 100774043
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100714274
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100649093
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 133252039
(2R)-N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)propanamide
CID 125066054
(2R)-N-[2-(3,5-dimethylphenoxy)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 125071295
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]propanamide
CID 133165986
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133199835

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide (CID 133240317) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide is Cc1cc(C)cc(OCCNC(=O)C(C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide?
The InChIKey is KROVEMIYQRLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O4S/c1-13-9-14(2)11-17(10-13)31-8-7-26-20(28)15(3)27(32(4,29)30)16-5-6-19(22)18(12-16)21(23,24)25/h5-6,9-12,15H,7-8H2,1-4H3,(H,26,28).
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide has a molecular weight of 492.95 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(3,5-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 133240317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).