N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C12H13N3O4S — CID 43532743

IUPACN-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H13N3O4S/c16-20(17,15-9-7-13-14-8-9)10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6-8,15H,1,4-5H2,(H,13,14)
InChIKeyJHCYQPDGAUMTCO-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.37
Rot. Bonds3

About N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 43532743) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID43532743
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=S(=O)(Nc1cn[nH]c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H13N3O4S/c16-20(17,15-9-7-13-14-8-9)10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6-8,15H,1,4-5H2,(H,13,14)
InChIKeyJHCYQPDGAUMTCO-UHFFFAOYSA-N
XLogP1.37
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 43532743) is N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=S(=O)(Nc1cn[nH]c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is JHCYQPDGAUMTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-20(17,15-9-7-13-14-8-9)10-2-3-11-12(6-10)19-5-1-4-18-11/h2-3,6-8,15H,1,4-5H2,(H,13,14).
What are the key properties of N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 295.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 43532743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).