3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride

C12H18ClNO3S — CID 20788690

IUPAC3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H17NO3S.ClH/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16;/h4-7H,8-9H2,1-3H3;1H
InChIKeyFQMULQPLJOBKKU-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.65
Rot. Bonds5

About 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride

3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride (PubChem CID 20788690) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
PubChem CID20788690
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride
SMILESCN(C)CCC(=O)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C12H17NO3S.ClH/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16;/h4-7H,8-9H2,1-3H3;1H
InChIKeyFQMULQPLJOBKKU-UHFFFAOYSA-N
XLogP1.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride (CID 20788690) is 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride is CN(C)CCC(=O)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride?
The InChIKey is FQMULQPLJOBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S.ClH/c1-13(2)9-8-12(14)10-4-6-11(7-5-10)17(3,15)16;/h4-7H,8-9H2,1-3H3;1H.
What are the key properties of 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride?
3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride has a molecular weight of 291.80 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-methylsulfonylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 20788690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).