3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide

C20H21N5O5S — CID 55597218

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H21N5O5S/c26-20(24-15-2-4-16(5-3-15)25-14-21-13-22-25)8-9-23-31(27,28)17-6-7-18-19(12-17)30-11-1-10-29-18/h2-7,12-14,23H,1,8-11H2,(H,24,26)
InChIKeyLJCCVFYAUFUPBV-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.74
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide (PubChem CID 55597218) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
PubChem CID55597218
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESO=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H21N5O5S/c26-20(24-15-2-4-16(5-3-15)25-14-21-13-22-25)8-9-23-31(27,28)17-6-7-18-19(12-17)30-11-1-10-29-18/h2-7,12-14,23H,1,8-11H2,(H,24,26)
InChIKeyLJCCVFYAUFUPBV-UHFFFAOYSA-N
XLogP1.74
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide (CID 55597218) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide is O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
The InChIKey is LJCCVFYAUFUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c26-20(24-15-2-4-16(5-3-15)25-14-21-13-22-25)8-9-23-31(27,28)17-6-7-18-19(12-17)30-11-1-10-29-18/h2-7,12-14,23H,1,8-11H2,(H,24,26).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide has a molecular weight of 443.49 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 55597218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).