(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate

C19H21NO5S — CID 7696448

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-5-7-17(8-6-15)19(21)25-14-16-3-2-4-18(13-16)26(22,23)20-9-11-24-12-10-20/h2-8,13H,9-12,14H2,1H3
InChIKeyPNORRZNRJRVUAC-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.37
Rot. Bonds5

About (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate (PubChem CID 7696448) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
PubChem CID7696448
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C19H21NO5S/c1-15-5-7-17(8-6-15)19(21)25-14-16-3-2-4-18(13-16)26(22,23)20-9-11-24-12-10-20/h2-8,13H,9-12,14H2,1H3
InChIKeyPNORRZNRJRVUAC-UHFFFAOYSA-N
XLogP2.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
CID 29358656
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate (CID 7696448) is (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate is Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate?
The InChIKey is PNORRZNRJRVUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-15-5-7-17(8-6-15)19(21)25-14-16-3-2-4-18(13-16)26(22,23)20-9-11-24-12-10-20/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate is sourced from PubChem (CID 7696448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).