4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide

C16H26N2O3S — CID 53281030

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
SMILESCc1ccc(N(CCCC(=O)NC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C16H26N2O3S/c1-12(2)17-16(19)7-6-10-18(22(5,20)21)15-9-8-13(3)14(4)11-15/h8-9,11-12H,6-7,10H2,1-5H3,(H,17,19)
InChIKeyFVTCWCJYQLWXKR-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.37
Rot. Bonds7

About 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide (PubChem CID 53281030) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
PubChem CID53281030
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
SMILESCc1ccc(N(CCCC(=O)NC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C16H26N2O3S/c1-12(2)17-16(19)7-6-10-18(22(5,20)21)15-9-8-13(3)14(4)11-15/h8-9,11-12H,6-7,10H2,1-5H3,(H,17,19)
InChIKeyFVTCWCJYQLWXKR-UHFFFAOYSA-N
XLogP2.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130773
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(3,4-dimethylphenyl)propyl]butanamide
CID 132669081
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 43905927
3-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113144169
4-(4-ethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53286515
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2,6-dimethylphenyl)butanamide
CID 53280848
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132680137
N-[1-(3,4-dimethylphenyl)propyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132665209

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide (CID 53281030) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide is Cc1ccc(N(CCCC(=O)NC(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide?
The InChIKey is FVTCWCJYQLWXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12(2)17-16(19)7-6-10-18(22(5,20)21)15-9-8-13(3)14(4)11-15/h8-9,11-12H,6-7,10H2,1-5H3,(H,17,19).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide has a molecular weight of 326.46 g/mol, XLogP of 2.37, 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-propan-2-ylbutanamide is sourced from PubChem (CID 53281030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).