4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide

C20H23N3O6S — CID 56527363

IUPAC4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
SMILESCc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1C(N)=O
InChIInChI=1S/C20H23N3O6S/c1-13-11-14(3-5-16(13)20(21)25)23-19(24)7-8-22-30(26,27)15-4-6-17-18(12-15)29-10-2-9-28-17/h3-6,11-12,22H,2,7-10H2,1H3,(H2,21,25)(H,23,24)
InChIKeyOADJLWQWRJLGBY-UHFFFAOYSA-N
MW433.49 g/mol
LogP1.56
Rot. Bonds7

About 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide

4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide (PubChem CID 56527363) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
PubChem CID56527363
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
SMILESCc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1C(N)=O
InChIInChI=1S/C20H23N3O6S/c1-13-11-14(3-5-16(13)20(21)25)23-19(24)7-8-22-30(26,27)15-4-6-17-18(12-15)29-10-2-9-28-17/h3-6,11-12,22H,2,7-10H2,1H3,(H2,21,25)(H,23,24)
InChIKeyOADJLWQWRJLGBY-UHFFFAOYSA-N
XLogP1.56
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 27365344
N-[4-(3-amino-3-oxopropoxy)phenyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 55840894
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
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 55634006
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]propanamide
CID 55691896
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(4-ethoxyphenyl)butanamide
CID 26561486
N-[4-(diethylsulfamoyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)propanamide
CID 3417972
methyl 2-[[3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]benzoyl]amino]acetate
CID 55848349
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 24637640
3-(benzenesulfonamido)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17225952

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide?
The IUPAC name of 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide (CID 56527363) is 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide.
What is the SMILES notation for 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide?
The canonical SMILES for 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide is Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1C(N)=O.
What is the InChIKey of 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide?
The InChIKey is OADJLWQWRJLGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-13-11-14(3-5-16(13)20(21)25)23-19(24)7-8-22-30(26,27)15-4-6-17-18(12-15)29-10-2-9-28-17/h3-6,11-12,22H,2,7-10H2,1H3,(H2,21,25)(H,23,24).
What are the key properties of 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide?
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide has a molecular weight of 433.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide is sourced from PubChem (CID 56527363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).