4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one

C17H25NO3S — CID 67130265

IUPAC4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one
SMILESNCCC(=O)Cc1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H25NO3S/c18-10-9-16(19)11-15-7-4-8-17(12-15)22(20,21)13-14-5-2-1-3-6-14/h4,7-8,12,14H,1-3,5-6,9-11,13,18H2
InChIKeyMPYYZDDWUIFNNL-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.50
Rot. Bonds7

About 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one

4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one (PubChem CID 67130265) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one
PubChem CID67130265
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one
SMILESNCCC(=O)Cc1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H25NO3S/c18-10-9-16(19)11-15-7-4-8-17(12-15)22(20,21)13-14-5-2-1-3-6-14/h4,7-8,12,14H,1-3,5-6,9-11,13,18H2
InChIKeyMPYYZDDWUIFNNL-UHFFFAOYSA-N
XLogP2.50
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-3-(cyclohexylmethylsulfonyl)benzene
CID 67130389
3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol
CID 45139142
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
3-cyclohexyl-N-[4-[(3-methylphenyl)sulfonylmethyl]cyclohexyl]propanamide
CID 162215890
1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
2-[3-(cyclohexylmethoxy)phenyl]sulfonylethanamine
CID 25256104
1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
CID 55315154
[1-[3-(aminomethyl)phenyl]sulfonylazepan-2-yl]methanol
CID 116634411
3-(cyclopentylmethylsulfonyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 152976203
3-[3-(cyclohexylmethylsulfonyl)-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 150328045
2-[2-[3-(aminomethyl)phenyl]sulfonylethyl-cyclobutylamino]ethanol
CID 102860686

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one?
The IUPAC name of 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one (CID 67130265) is 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one.
What is the SMILES notation for 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one?
The canonical SMILES for 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one is NCCC(=O)Cc1cccc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one?
The InChIKey is MPYYZDDWUIFNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c18-10-9-16(19)11-15-7-4-8-17(12-15)22(20,21)13-14-5-2-1-3-6-14/h4,7-8,12,14H,1-3,5-6,9-11,13,18H2.
What are the key properties of 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one?
4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one has a molecular weight of 323.46 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]butan-2-one is sourced from PubChem (CID 67130265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).