2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one

C14H21NO4S — CID 116552038

IUPAC2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCC(C)Oc1cccc(C(=O)C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-10(2)19-12-6-4-5-11(9-12)14(16)13(15)7-8-20(3,17)18/h4-6,9-10,13H,7-8,15H2,1-3H3
InChIKeyKQYGSZZNIONBIT-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.42
Rot. Bonds7

About 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one

2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one (PubChem CID 116552038) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
PubChem CID116552038
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
SMILESCC(C)Oc1cccc(C(=O)C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C14H21NO4S/c1-10(2)19-12-6-4-5-11(9-12)14(16)13(15)7-8-20(3,17)18/h4-6,9-10,13H,7-8,15H2,1-3H3
InChIKeyKQYGSZZNIONBIT-UHFFFAOYSA-N
XLogP1.42
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
3-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-one
CID 114969685
2-hydroxy-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 103453162
2-(aminomethyl)-1-(3-propan-2-yloxyphenyl)pentan-1-one
CID 116574589
3-amino-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116555955
2-amino-1-(3-ethoxyphenyl)pentan-1-one
CID 116554755
2-amino-4-methylsulfonyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 43123167
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
CID 24711240
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-amino-N-[2-(3-bromophenoxy)propyl]-4-methylsulfonylbutanamide
CID 119957614
N-(4-amino-2-methylbutyl)-3-propan-2-yloxybenzamide
CID 66090435

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one (CID 116552038) is 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one is CC(C)Oc1cccc(C(=O)C(N)CCS(C)(=O)=O)c1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one?
The InChIKey is KQYGSZZNIONBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-10(2)19-12-6-4-5-11(9-12)14(16)13(15)7-8-20(3,17)18/h4-6,9-10,13H,7-8,15H2,1-3H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one?
2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one has a molecular weight of 299.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one is sourced from PubChem (CID 116552038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).