2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

C20H22ClF3N2O4S — CID 133187340

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClF3N2O4S/c1-4-17(19(27)25-12-13-6-5-7-14(10-13)20(22,23)24)26(31(3,28)29)15-8-9-18(30-2)16(21)11-15/h5-11,17H,4,12H2,1-3H3,(H,25,27)
InChIKeyWBJLFCLGCPISSE-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.23
Rot. Bonds8

About 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 133187340) has the molecular formula C20H22ClF3N2O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID133187340
Molecular FormulaC20H22ClF3N2O4S
Molecular Weight478.92 g/mol
Exact Mass478.09
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H22ClF3N2O4S/c1-4-17(19(27)25-12-13-6-5-7-14(10-13)20(22,23)24)26(31(3,28)29)15-8-9-18(30-2)16(21)11-15/h5-11,17H,4,12H2,1-3H3,(H,25,27)
InChIKeyWBJLFCLGCPISSE-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,5-diethylphenyl)methyl]butanamide
CID 100763029
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 94027037
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132667575
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 132667578
(2S)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 100649093
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 28637029
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563252
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[2-(3-chloro-4-methylphenoxy)ethyl]butanamide
CID 133245007
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 133229003
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
2-(4-methyl-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 133160439

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide (CID 133187340) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is WBJLFCLGCPISSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O4S/c1-4-17(19(27)25-12-13-6-5-7-14(10-13)20(22,23)24)26(31(3,28)29)15-8-9-18(30-2)16(21)11-15/h5-11,17H,4,12H2,1-3H3,(H,25,27).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 478.92 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133187340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).