2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

C19H26N4O5S — CID 46968703

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N4O5S/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-20-29(25,26)15-6-7-16-17(10-15)28-9-5-8-27-16/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H,21,24)
InChIKeyWYBDHBHRNWSWMZ-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.35
Rot. Bonds6

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (PubChem CID 46968703) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
PubChem CID46968703
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
SMILESCc1nn(C)c(C)c1C(C)NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N4O5S/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-20-29(25,26)15-6-7-16-17(10-15)28-9-5-8-27-16/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H,21,24)
InChIKeyWYBDHBHRNWSWMZ-UHFFFAOYSA-N
XLogP1.35
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-methylacetamide
CID 9302237
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
N-[(2S)-1-aminopropan-2-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 120507918
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 55902007
N-(4-hydroxy-2-methylbutyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 66109301
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 26943463
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9171843
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154745833
N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)acetamide
CID 110370505
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292
N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-hydroxypropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide (CID 46968703) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is Cc1nn(C)c(C)c1C(C)NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is WYBDHBHRNWSWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-12(19-13(2)22-23(4)14(19)3)21-18(24)11-20-29(25,26)15-6-7-16-17(10-15)28-9-5-8-27-16/h6-7,10,12,20H,5,8-9,11H2,1-4H3,(H,21,24).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 46968703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).