2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone

C13H19NO4S — CID 82180368

IUPAC2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CS(=O)(=O)CCCCN)c1
InChIInChI=1S/C13H19NO4S/c1-18-12-6-4-5-11(9-12)13(15)10-19(16,17)8-3-2-7-14/h4-6,9H,2-3,7-8,10,14H2,1H3
InChIKeyMWWPITXHVFNNLP-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.03
Rot. Bonds8

About 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone

2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone (PubChem CID 82180368) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
PubChem CID82180368
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CS(=O)(=O)CCCCN)c1
InChIInChI=1S/C13H19NO4S/c1-18-12-6-4-5-11(9-12)13(15)10-19(16,17)8-3-2-7-14/h4-6,9H,2-3,7-8,10,14H2,1H3
InChIKeyMWWPITXHVFNNLP-UHFFFAOYSA-N
XLogP1.03
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
6-amino-1-(3-methoxyphenyl)-4,4-dimethylhexan-1-one
CID 116574825
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
2-[2-(aminomethyl)phenyl]-1-(3-methoxyphenyl)ethanone
CID 116595979
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
3-amino-1-(3-methoxyphenyl)-3-methylbutan-1-one
CID 116581079
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
1-(3-methoxyphenyl)-2-[methyl(2-methylsulfonylethyl)amino]ethanone
CID 79849561
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone (CID 82180368) is 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CS(=O)(=O)CCCCN)c1.
What is the InChIKey of 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone?
The InChIKey is MWWPITXHVFNNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-18-12-6-4-5-11(9-12)13(15)10-19(16,17)8-3-2-7-14/h4-6,9H,2-3,7-8,10,14H2,1H3.
What are the key properties of 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone?
2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone has a molecular weight of 285.36 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylsulfonyl)-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 82180368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).