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

C14H16N4O5S — CID 90615344

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C14H16N4O5S/c19-18(20)13-3-1-2-4-14(13)24(21,22)16-6-7-17-12-5-8-23-10-11(12)9-15-17/h1-4,9,16H,5-8,10H2
InChIKeyBTXLVCIDGDMAIK-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.84
Rot. Bonds6

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

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 90615344) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID90615344
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCn1ncc2c1CCOC2
InChIInChI=1S/C14H16N4O5S/c19-18(20)13-3-1-2-4-14(13)24(21,22)16-6-7-17-12-5-8-23-10-11(12)9-15-17/h1-4,9,16H,5-8,10H2
InChIKeyBTXLVCIDGDMAIK-UHFFFAOYSA-N
XLogP0.84
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 90615329
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 90615373
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-phenoxyethanesulfonamide
CID 90615451
3-chloro-N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 90615376
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
CID 90615189
N-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-2-nitrobenzenesulfonamide
CID 22207434
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzenesulfonamide
CID 715060
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-nitrobenzenesulfonamide
CID 34108850
1-(3,5-difluorophenyl)-N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]methanesulfonamide
CID 90615392
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-phenylurea
CID 90615402
N-[2-(2,4-dioxo-1-pyridinyl)ethyl]-2-nitrobenzenesulfonamide
CID 161313556

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide (CID 90615344) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCn1ncc2c1CCOC2.
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is BTXLVCIDGDMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c19-18(20)13-3-1-2-4-14(13)24(21,22)16-6-7-17-12-5-8-23-10-11(12)9-15-17/h1-4,9,16H,5-8,10H2.
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 352.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrobenzenesulfonamide is sourced from PubChem (CID 90615344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).