2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide

C20H26N2O3S2 — CID 132662843

IUPAC2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
SMILESCCC(C(=O)Nc1cccc(SC)c1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H26N2O3S2/c1-6-18(20(23)21-16-8-7-9-17(13-16)26-4)22(27(5,24)25)19-12-14(2)10-11-15(19)3/h7-13,18H,6H2,1-5H3,(H,21,23)
InChIKeyKHEDZZJSXCTZIN-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.21
Rot. Bonds7

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

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide (PubChem CID 132662843) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
PubChem CID132662843
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide
SMILESCCC(C(=O)Nc1cccc(SC)c1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H26N2O3S2/c1-6-18(20(23)21-16-8-7-9-17(13-16)26-4)22(27(5,24)25)19-12-14(2)10-11-15(19)3/h7-13,18H,6H2,1-5H3,(H,21,23)
InChIKeyKHEDZZJSXCTZIN-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132674568
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
(2R)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546309
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100546302
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166143
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1309384
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132666046
2-(2,4-dimethylphenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 132651398
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 100576345

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide (CID 132662843) is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The canonical SMILES for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide is CCC(C(=O)Nc1cccc(SC)c1)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
The InChIKey is KHEDZZJSXCTZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-6-18(20(23)21-16-8-7-9-17(13-16)26-4)22(27(5,24)25)19-12-14(2)10-11-15(19)3/h7-13,18H,6H2,1-5H3,(H,21,23).
What are the key properties of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide?
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide has a molecular weight of 406.57 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 132662843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).