N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H14FN3O4S — CID 47060094

IUPACN-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-n2cccn2)c(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN3O4S/c18-14-10-12(2-4-15(14)21-7-1-6-19-21)20-26(22,23)13-3-5-16-17(11-13)25-9-8-24-16/h1-7,10-11,20H,8-9H2
InChIKeyGNQQYVVSPJFPHF-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.58
Rot. Bonds4

About N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 47060094) has the molecular formula C17H14FN3O4S and a molecular weight of 375.38 g/mol. Its IUPAC name is N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID47060094
Molecular FormulaC17H14FN3O4S
Molecular Weight375.38 g/mol
Exact Mass375.07
IUPAC NameN-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(-n2cccn2)c(F)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14FN3O4S/c18-14-10-12(2-4-15(14)21-7-1-6-19-21)20-26(22,23)13-3-5-16-17(11-13)25-9-8-24-16/h1-7,10-11,20H,8-9H2
InChIKeyGNQQYVVSPJFPHF-UHFFFAOYSA-N
XLogP2.58
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-pyrazol-1-ylphenyl)-1,3-benzodioxole-5-sulfonamide
CID 110731351
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(3H-benzimidazol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110724383
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4783634
N-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-2-fluorophenyl]acetamide
CID 46535085
N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55346325
N-(3-pyrrolidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110361647
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-[2-(dimethylamino)pyrimidin-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 71790233

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 47060094) is N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(-n2cccn2)c(F)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is GNQQYVVSPJFPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S/c18-14-10-12(2-4-15(14)21-7-1-6-19-21)20-26(22,23)13-3-5-16-17(11-13)25-9-8-24-16/h1-7,10-11,20H,8-9H2.
What are the key properties of N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 375.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 47060094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).