[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride

C19H24ClNO4S — CID 20788697

IUPAC[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride
SMILESCN(C)CCC(OC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H23NO4S.ClH/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23;/h4-12,18H,13-14H2,1-3H3;1H
InChIKeyVTWZCDMRBAEXJY-UHFFFAOYSA-N
MW397.92 g/mol
LogP3.36
Rot. Bonds7

About [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride

[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride (PubChem CID 20788697) has the molecular formula C19H24ClNO4S and a molecular weight of 397.92 g/mol. Its IUPAC name is [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride.

Molecular Properties

Compound Name[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride
PubChem CID20788697
Molecular FormulaC19H24ClNO4S
Molecular Weight397.92 g/mol
Exact Mass397.11
IUPAC Name[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride
SMILESCN(C)CCC(OC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H23NO4S.ClH/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23;/h4-12,18H,13-14H2,1-3H3;1H
InChIKeyVTWZCDMRBAEXJY-UHFFFAOYSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride?
The IUPAC name of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride (CID 20788697) is [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride.
What is the SMILES notation for [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride?
The canonical SMILES for [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride is CN(C)CCC(OC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride?
The InChIKey is VTWZCDMRBAEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S.ClH/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23;/h4-12,18H,13-14H2,1-3H3;1H.
What are the key properties of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride?
[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride has a molecular weight of 397.92 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate;hydrochloride is sourced from PubChem (CID 20788697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).