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

C19H23ClNO4S- — CID 45114049

IUPAC[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride
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/p-1
InChIKeyVTWZCDMRBAEXJY-UHFFFAOYSA-M
MW396.92 g/mol
LogP-0.06
Rot. Bonds7

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

[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride (PubChem CID 45114049) has the molecular formula C19H23ClNO4S- and a molecular weight of 396.92 g/mol. Its IUPAC name is [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride.

Molecular Properties

Compound Name[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride
PubChem CID45114049
Molecular FormulaC19H23ClNO4S-
Molecular Weight396.92 g/mol
Exact Mass396.10
IUPAC Name[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride
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/p-1
InChIKeyVTWZCDMRBAEXJY-UHFFFAOYSA-M
XLogP-0.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 5-0.06
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 chloride?
The IUPAC name of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride (CID 45114049) is [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride.
What is the SMILES notation for [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride?
The canonical SMILES for [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride 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 chloride?
The InChIKey is VTWZCDMRBAEXJY-UHFFFAOYSA-M. 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/p-1.
What are the key properties of [3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride?
[3-(dimethylamino)-1-(4-methylsulfonylphenyl)propyl] benzoate chloride has a molecular weight of 396.92 g/mol, XLogP of -0.06, 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 chloride is sourced from PubChem (CID 45114049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).