1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid

C17H22N2O7S — CID 119354758

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O7S/c1-11(16(20)19-6-5-12(10-19)17(21)22)18-27(23,24)13-3-4-14-15(9-13)26-8-2-7-25-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3,(H,21,22)
InChIKeyXMSOGZZYLSDKSL-UHFFFAOYSA-N
MW398.44 g/mol
LogP0.45
Rot. Bonds5

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354758) has the molecular formula C17H22N2O7S and a molecular weight of 398.44 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354758
Molecular FormulaC17H22N2O7S
Molecular Weight398.44 g/mol
Exact Mass398.11
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C17H22N2O7S/c1-11(16(20)19-6-5-12(10-19)17(21)22)18-27(23,24)13-3-4-14-15(9-13)26-8-2-7-25-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3,(H,21,22)
InChIKeyXMSOGZZYLSDKSL-UHFFFAOYSA-N
XLogP0.45
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119486329
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119492385
N-[1-[3-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119492384
(2S)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365853
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 42910126
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
1-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354774
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-methylpropanamide
CID 51089546
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide
CID 119453171
N-[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 51968637
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 119354758) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid is CC(NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XMSOGZZYLSDKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S/c1-11(16(20)19-6-5-12(10-19)17(21)22)18-27(23,24)13-3-4-14-15(9-13)26-8-2-7-25-14/h3-4,9,11-12,18H,2,5-8,10H2,1H3,(H,21,22).
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).