methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate

C22H25N3O8S — CID 55848349

IUPACmethyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H25N3O8S/c1-31-21(27)14-23-22(28)15-4-2-5-16(12-15)25-20(26)8-9-24-34(29,30)17-6-7-18-19(13-17)33-11-3-10-32-18/h2,4-7,12-13,24H,3,8-11,14H2,1H3,(H,23,28)(H,25,26)
InChIKeyXKENPQFAFRWLRR-UHFFFAOYSA-N
MW491.52 g/mol
LogP1.06
Rot. Bonds9

About methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate

methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate (PubChem CID 55848349) has the molecular formula C22H25N3O8S and a molecular weight of 491.52 g/mol. Its IUPAC name is methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate
PubChem CID55848349
Molecular FormulaC22H25N3O8S
Molecular Weight491.52 g/mol
Exact Mass491.14
IUPAC Namemethyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C22H25N3O8S/c1-31-21(27)14-23-22(28)15-4-2-5-16(12-15)25-20(26)8-9-24-34(29,30)17-6-7-18-19(13-17)33-11-3-10-32-18/h2,4-7,12-13,24H,3,8-11,14H2,1H3,(H,23,28)(H,25,26)
InChIKeyXKENPQFAFRWLRR-UHFFFAOYSA-N
XLogP1.06
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
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-methylsulfanylphenyl)propanamide
CID 27365344
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 55634006
N-ethyl-3-[3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoylamino]benzamide
CID 26371339
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-prop-2-ynylbenzamide
CID 18110210
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9495362
N-[4-(cyanomethyl)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 9260903
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363624
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate (CID 55848349) is methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate?
The InChIKey is XKENPQFAFRWLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O8S/c1-31-21(27)14-23-22(28)15-4-2-5-16(12-15)25-20(26)8-9-24-34(29,30)17-6-7-18-19(13-17)33-11-3-10-32-18/h2,4-7,12-13,24H,3,8-11,14H2,1H3,(H,23,28)(H,25,26).
What are the key properties of methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate?
methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate has a molecular weight of 491.52 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 55848349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).