2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide

C21H28N2O3S — CID 132658818

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
SMILESCCC(C(=O)NC(C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O3S/c1-6-20(21(24)22-17(4)18-10-8-7-9-11-18)23(27(5,25)26)19-13-15(2)12-16(3)14-19/h7-14,17,20H,6H2,1-5H3,(H,22,24)
InChIKeyRXMLLNZGZDYFOH-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.73
Rot. Bonds7

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide (PubChem CID 132658818) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
PubChem CID132658818
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
SMILESCCC(C(=O)NC(C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O3S/c1-6-20(21(24)22-17(4)18-10-8-7-9-11-18)23(27(5,25)26)19-13-15(2)12-16(3)14-19/h7-14,17,20H,6H2,1-5H3,(H,22,24)
InChIKeyRXMLLNZGZDYFOH-UHFFFAOYSA-N
XLogP3.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132673254
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(2-methoxyphenyl)ethyl]butanamide
CID 125051954
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668663
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)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93486268
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]propanamide
CID 28569731
(2S)-N-[(R)-(4-methylphenyl)-phenylmethyl]-2-(N-methylsulfonylanilino)butanamide
CID 93156147
N-[1-(4-tert-butylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132669090
(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 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide (CID 132658818) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide is CCC(C(=O)NC(C)c1ccccc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide?
The InChIKey is RXMLLNZGZDYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-6-20(21(24)22-17(4)18-10-8-7-9-11-18)23(27(5,25)26)19-13-15(2)12-16(3)14-19/h7-14,17,20H,6H2,1-5H3,(H,22,24).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide has a molecular weight of 388.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 132658818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).