N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide

C16H21N3O4S — CID 90615451

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide
SMILESO=S(=O)(CCOc1ccccc1)NCCn1ncc2c1CCOC2
InChIInChI=1S/C16H21N3O4S/c20-24(21,11-10-23-15-4-2-1-3-5-15)18-7-8-19-16-6-9-22-13-14(16)12-17-19/h1-5,12,18H,6-11,13H2
InChIKeyBPTBLKYRYHYDSB-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.95
Rot. Bonds8

About N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide (PubChem CID 90615451) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide
PubChem CID90615451
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide
SMILESO=S(=O)(CCOc1ccccc1)NCCn1ncc2c1CCOC2
InChIInChI=1S/C16H21N3O4S/c20-24(21,11-10-23-15-4-2-1-3-5-15)18-7-8-19-16-6-9-22-13-14(16)12-17-19/h1-5,12,18H,6-11,13H2
InChIKeyBPTBLKYRYHYDSB-UHFFFAOYSA-N
XLogP0.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide (CID 90615451) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide is O=S(=O)(CCOc1ccccc1)NCCn1ncc2c1CCOC2.
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide?
The InChIKey is BPTBLKYRYHYDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c20-24(21,11-10-23-15-4-2-1-3-5-15)18-7-8-19-16-6-9-22-13-14(16)12-17-19/h1-5,12,18H,6-11,13H2.
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide is sourced from PubChem (CID 90615451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).