N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C25H36N2O3S — CID 132673254

IUPACN-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(C(C)(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H36N2O3S/c1-9-23(27(31(8,29)30)22-15-17(2)14-18(3)16-22)24(28)26-19(4)20-10-12-21(13-11-20)25(5,6)7/h10-16,19,23H,9H2,1-8H3,(H,26,28)
InChIKeyFTKVHVVHEXMUDV-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.02
Rot. Bonds7

About N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132673254) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132673254
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC(C)c1ccc(C(C)(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C25H36N2O3S/c1-9-23(27(31(8,29)30)22-15-17(2)14-18(3)16-22)24(28)26-19(4)20-10-12-21(13-11-20)25(5,6)7/h10-16,19,23H,9H2,1-8H3,(H,26,28)
InChIKeyFTKVHVVHEXMUDV-UHFFFAOYSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132669090
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132658818
N-[1-(4-ethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133199519
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
CID 100571012
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]butanamide
CID 125051954
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125084855
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
(2S)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100522629

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132673254) is N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)NC(C)c1ccc(C(C)(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FTKVHVVHEXMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-9-23(27(31(8,29)30)22-15-17(2)14-18(3)16-22)24(28)26-19(4)20-10-12-21(13-11-20)25(5,6)7/h10-16,19,23H,9H2,1-8H3,(H,26,28).
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 444.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132673254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).