(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C21H22ClNO7S — CID 46825462

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H22ClNO7S/c22-18-12-16(13-19-20(18)29-8-2-7-28-19)21(24)30-14-15-3-1-4-17(11-15)31(25,26)23-5-9-27-10-6-23/h1,3-4,11-13H,2,5-10,14H2
InChIKeyMILVMFBZZGHYRI-UHFFFAOYSA-N
MW467.93 g/mol
LogP2.88
Rot. Bonds5

About (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 46825462) has the molecular formula C21H22ClNO7S and a molecular weight of 467.93 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID46825462
Molecular FormulaC21H22ClNO7S
Molecular Weight467.93 g/mol
Exact Mass467.08
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESO=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H22ClNO7S/c22-18-12-16(13-19-20(18)29-8-2-7-28-19)21(24)30-14-15-3-1-4-17(11-15)31(25,26)23-5-9-27-10-6-23/h1,3-4,11-13H,2,5-10,14H2
InChIKeyMILVMFBZZGHYRI-UHFFFAOYSA-N
XLogP2.88
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 52.88
H-Bond Donors ≤ 50
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 42982212
(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 cyclopentanecarboxylate
CID 8020326
(3-morpholin-4-ylsulfonylphenyl)methyl 2-chloro-4-fluorobenzoate
CID 7826009
(3-morpholin-4-ylsulfonylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978879
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 27720099
(3-morpholin-4-ylsulfonylphenyl)methyl 2-(4-chlorophenyl)acetate
CID 7750422
(3-morpholin-4-ylsulfonylphenyl)methyl 2-methoxybenzoate
CID 7811749
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907

Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 46825462) is (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is MILVMFBZZGHYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO7S/c22-18-12-16(13-19-20(18)29-8-2-7-28-19)21(24)30-14-15-3-1-4-17(11-15)31(25,26)23-5-9-27-10-6-23/h1,3-4,11-13H,2,5-10,14H2.
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 46825462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).