(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate

C19H21NO5S — CID 2679308

IUPAC(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO5S/c1-14-5-3-6-15(2)18(14)25-19(21)16-7-4-8-17(13-16)26(22,23)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyFMSBSHRJIPZHFC-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.54
Rot. Bonds4

About (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate

(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2679308) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
PubChem CID2679308
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H21NO5S/c1-14-5-3-6-15(2)18(14)25-19(21)16-7-4-8-17(13-16)26(22,23)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3
InChIKeyFMSBSHRJIPZHFC-UHFFFAOYSA-N
XLogP2.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2508494
2-(2,6-dimethylanilino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824761
(4-acetyl-2-methoxyphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 8868752
morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313549
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
(6-bromonaphthalen-2-yl) 3-morpholin-4-ylsulfonylbenzoate
CID 2634117

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate (CID 2679308) is (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate is Cc1cccc(C)c1OC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FMSBSHRJIPZHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-14-5-3-6-15(2)18(14)25-19(21)16-7-4-8-17(13-16)26(22,23)20-9-11-24-12-10-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate?
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2679308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).