(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

C20H23NO6S — CID 7803568

IUPAC(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESCc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)9-10-21-28(23,24)17-7-8-18-19(13-17)26-12-2-11-25-18/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyWXHHFXMQQCFSLX-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.57
Rot. Bonds7

About (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (PubChem CID 7803568) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
PubChem CID7803568
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
SMILESCc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)9-10-21-28(23,24)17-7-8-18-19(13-17)26-12-2-11-25-18/h3-8,13,21H,2,9-12,14H2,1H3
InChIKeyWXHHFXMQQCFSLX-UHFFFAOYSA-N
XLogP2.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetyl]oxymethyl]benzoate
CID 18283982
(2-cyanophenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625973
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 8625982
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 43008756
2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 8002918
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
N-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 801583
(4-pyrazol-1-ylphenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 34792752
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 55351922
N-cycloheptyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 55599177
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The IUPAC name of (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate (CID 7803568) is (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The canonical SMILES for (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is Cc1ccc(COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
The InChIKey is WXHHFXMQQCFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-15-3-5-16(6-4-15)14-27-20(22)9-10-21-28(23,24)17-7-8-18-19(13-17)26-12-2-11-25-18/h3-8,13,21H,2,9-12,14H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate?
(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate has a molecular weight of 405.47 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate is sourced from PubChem (CID 7803568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).