8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione

C21H25NO4S — CID 153072787

IUPAC8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCCCCC(=O)Cc2ccccc2N)cc1
InChIInChI=1S/C21H25NO4S/c1-27(25,26)19-13-11-16(12-14-19)21(24)10-4-2-3-8-18(23)15-17-7-5-6-9-20(17)22/h5-7,9,11-14H,2-4,8,10,15,22H2,1H3
InChIKeyVLRMLYMLFAXHDC-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.62
Rot. Bonds10

About 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione

8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione (PubChem CID 153072787) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione.

Molecular Properties

Compound Name8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione
PubChem CID153072787
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCCCCC(=O)Cc2ccccc2N)cc1
InChIInChI=1S/C21H25NO4S/c1-27(25,26)19-13-11-16(12-14-19)21(24)10-4-2-3-8-18(23)15-17-7-5-6-9-20(17)22/h5-7,9,11-14H,2-4,8,10,15,22H2,1H3
InChIKeyVLRMLYMLFAXHDC-UHFFFAOYSA-N
XLogP3.62
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
2-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
CID 63237875
2-[(4-methylsulfonylphenoxy)methyl]aniline
CID 43806870
1,15-diphenylpentadecane-1,15-dione
CID 159981687
N-[7-(2-aminophenyl)-6-oxoheptyl]-4-pyrrol-1-ylbenzamide
CID 149191000
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)ethanone
CID 22350061
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
methyl 2-[7-(2-aminophenyl)-6-oxoheptyl]sulfanylbenzoate
CID 147544327
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
2-(3-chloro-2-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 102865739

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione?
The IUPAC name of 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione (CID 153072787) is 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione.
What is the SMILES notation for 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione?
The canonical SMILES for 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione is CS(=O)(=O)c1ccc(C(=O)CCCCCC(=O)Cc2ccccc2N)cc1.
What is the InChIKey of 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione?
The InChIKey is VLRMLYMLFAXHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-27(25,26)19-13-11-16(12-14-19)21(24)10-4-2-3-8-18(23)15-17-7-5-6-9-20(17)22/h5-7,9,11-14H,2-4,8,10,15,22H2,1H3.
What are the key properties of 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione?
8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione has a molecular weight of 387.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminophenyl)-1-(4-methylsulfonylphenyl)octane-1,7-dione is sourced from PubChem (CID 153072787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).