2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide

C19H22ClFN2O3S — CID 132664337

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S/c1-5-18(19(24)22-14-9-12(2)8-13(3)10-14)23(27(4,25)26)15-6-7-17(21)16(20)11-15/h6-11,18H,5H2,1-4H3,(H,22,24)
InChIKeyTYXHYMJCRFRZBJ-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.28
Rot. Bonds6

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide (PubChem CID 132664337) has the molecular formula C19H22ClFN2O3S and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
PubChem CID132664337
Molecular FormulaC19H22ClFN2O3S
Molecular Weight412.91 g/mol
Exact Mass412.10
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
SMILESCCC(C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C19H22ClFN2O3S/c1-5-18(19(24)22-14-9-12(2)8-13(3)10-14)23(27(4,25)26)15-6-7-17(21)16(20)11-15/h6-11,18H,5H2,1-4H3,(H,22,24)
InChIKeyTYXHYMJCRFRZBJ-UHFFFAOYSA-N
XLogP4.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132674566
(2S)-2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125086242
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 132672686
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
N-(5-chloro-2-methoxyphenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132667648
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
CID 132670674

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide (CID 132664337) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide is CCC(C(=O)Nc1cc(C)cc(C)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide?
The InChIKey is TYXHYMJCRFRZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O3S/c1-5-18(19(24)22-14-9-12(2)8-13(3)10-14)23(27(4,25)26)15-6-7-17(21)16(20)11-15/h6-11,18H,5H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide has a molecular weight of 412.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide is sourced from PubChem (CID 132664337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).