4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide

C21H28N2O3S — CID 53280848

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
SMILESCc1ccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-15-11-12-19(14-18(15)4)23(27(5,25)26)13-7-10-20(24)22-21-16(2)8-6-9-17(21)3/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24)
InChIKeyKPXQGPVVHWVPSS-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.11
Rot. Bonds7

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide (PubChem CID 53280848) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
PubChem CID53280848
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
SMILESCc1ccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-15-11-12-19(14-18(15)4)23(27(5,25)26)13-7-10-20(24)22-21-16(2)8-6-9-17(21)3/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24)
InChIKeyKPXQGPVVHWVPSS-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53280869
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)propanamide
CID 113142405
N-(3,4-dimethoxyphenyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 53280943
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)butanamide
CID 53280923
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
N-(3,4-dimethylphenyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53287006
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132669081
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 19062114
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide (CID 53280848) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide is Cc1ccc(N(CCCC(=O)Nc2c(C)cccc2C)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide?
The InChIKey is KPXQGPVVHWVPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15-11-12-19(14-18(15)4)23(27(5,25)26)13-7-10-20(24)22-21-16(2)8-6-9-17(21)3/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,22,24).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide has a molecular weight of 388.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide is sourced from PubChem (CID 53280848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).