(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate

C22H25N3O7S — CID 29358656

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H25N3O7S/c1-15(26)23-19-11-18(12-20(13-19)24-16(2)27)22(28)32-14-17-4-3-5-21(10-17)33(29,30)25-6-8-31-9-7-25/h3-5,10-13H,6-9,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyFDBLPLXWRFVJJZ-UHFFFAOYSA-N
MW475.52 g/mol
LogP1.98
Rot. Bonds7

About (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate

(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate (PubChem CID 29358656) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
PubChem CID29358656
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H25N3O7S/c1-15(26)23-19-11-18(12-20(13-19)24-16(2)27)22(28)32-14-17-4-3-5-21(10-17)33(29,30)25-6-8-31-9-7-25/h3-5,10-13H,6-9,14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyFDBLPLXWRFVJJZ-UHFFFAOYSA-N
XLogP1.98
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3-morpholin-4-ylsulfonylphenyl)methyl 4-methylbenzoate
CID 7696448
(3-morpholin-4-ylsulfonylphenyl)methyl 4-(dimethylamino)benzoate
CID 7668490
(3-morpholin-4-ylsulfonylphenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385964
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
(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 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825462
(3-morpholin-4-ylsulfonylphenyl)methyl 2-hydroxy-3-methoxybenzoate
CID 29382847
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2103147
1-[3-[(3-morpholin-4-ylsulfonylphenyl)methoxy]phenyl]ethanone
CID 8531809
(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 3,5-diacetamidobenzoate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate (CID 29358656) is (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate?
The InChIKey is FDBLPLXWRFVJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-15(26)23-19-11-18(12-20(13-19)24-16(2)27)22(28)32-14-17-4-3-5-21(10-17)33(29,30)25-6-8-31-9-7-25/h3-5,10-13H,6-9,14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate?
(3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate has a molecular weight of 475.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 3,5-diacetamidobenzoate is sourced from PubChem (CID 29358656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).