methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate

C14H21NO4S — CID 91671548

IUPACmethyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
SMILESCOC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-11-8-12(2)10-13(9-11)15(20(4,17)18)7-5-6-14(16)19-3/h8-10H,5-7H2,1-4H3
InChIKeyZKGSJFYVUDQMMG-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.02
Rot. Bonds6

About methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate

methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate (PubChem CID 91671548) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
PubChem CID91671548
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
SMILESCOC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-11-8-12(2)10-13(9-11)15(20(4,17)18)7-5-6-14(16)19-3/h8-10H,5-7H2,1-4H3
InChIKeyZKGSJFYVUDQMMG-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)butanamide
CID 53288183
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]butanamide
CID 100539205
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(2-methoxyphenyl)ethyl]butanamide
CID 100634573
N-[[4-(dimethylamino)phenyl]methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288361
3-(3,5-dimethyl-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 113142426
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)-3-methylbutyl]butanamide
CID 133201591
N-(2-bicyclo[2.2.1]heptanyl)-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 53288636
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylphenyl)butanamide
CID 100607353
N-[2-(dimethylamino)ethyl]-3-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142352
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
CID 100771035
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 100735118

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate?
The IUPAC name of methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate (CID 91671548) is methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate.
What is the SMILES notation for methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate?
The canonical SMILES for methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate is COC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate?
The InChIKey is ZKGSJFYVUDQMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-11-8-12(2)10-13(9-11)15(20(4,17)18)7-5-6-14(16)19-3/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate?
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate has a molecular weight of 299.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate is sourced from PubChem (CID 91671548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).