[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate

C22H28N2O5S — CID 2316835

IUPAC[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCN(C)CC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-23(2)13-12-21(18-6-4-3-5-7-18)29-22(25)19-8-10-20(11-9-19)30(26,27)24-14-16-28-17-15-24/h3-11,21H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyLRLHIODLPIQSIR-NRFANRHFSA-N
MW432.54 g/mol
LogP2.56
Rot. Bonds8

About [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate

[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 2316835) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
PubChem CID2316835
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
SMILESCN(C)CC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-23(2)13-12-21(18-6-4-3-5-7-18)29-22(25)19-8-10-20(11-9-19)30(26,27)24-14-16-28-17-15-24/h3-11,21H,12-17H2,1-2H3/t21-/m0/s1
InChIKeyLRLHIODLPIQSIR-NRFANRHFSA-N
XLogP2.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N,N-dimethyl-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 9333089
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 46824288
[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 26919544
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 29461538
[(1S)-1-phenylethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25471498
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
2-[methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119912747
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 2108270
N-[2-(dimethylamino)ethyl]-4-propan-2-ylbenzamide;3-(dimethylamino)propyl 4-propan-2-ylbenzoate;1-ethyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine;N-methyl-4-propan-2-ylbenzamide;4-(4-propan-2-ylphenyl)sulfonylmorpholine
CID 162047393
2-(4-morpholin-4-ylsulfonylphenyl)propanoic acid
CID 57373716

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate (CID 2316835) is [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate is CN(C)CC[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is LRLHIODLPIQSIR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-23(2)13-12-21(18-6-4-3-5-7-18)29-22(25)19-8-10-20(11-9-19)30(26,27)24-14-16-28-17-15-24/h3-11,21H,12-17H2,1-2H3/t21-/m0/s1.
What are the key properties of [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate?
[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 432.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2316835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).