N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H21N3O5S — CID 129356517

IUPACN-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N3O5S/c21-26(22,15-4-5-16-17(9-15)25-8-7-24-16)19-13-10-18-20(11-13)12-14-3-1-2-6-23-14/h4-5,9-11,14,19H,1-3,6-8,12H2/t14-/m1/s1
InChIKeyZKKTVHUWPMQMCL-CQSZACIVSA-N
MW379.44 g/mol
LogP2.02
Rot. Bonds5

About N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 129356517) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID129356517
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N3O5S/c21-26(22,15-4-5-16-17(9-15)25-8-7-24-16)19-13-10-18-20(11-13)12-14-3-1-2-6-23-14/h4-5,9-11,14,19H,1-3,6-8,12H2/t14-/m1/s1
InChIKeyZKKTVHUWPMQMCL-CQSZACIVSA-N
XLogP2.02
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

3-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145386
4-ethoxy-3-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121145415
N-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31913122
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]cyclopropanesulfonamide
CID 129355346
2,5-dichloro-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356355
2,5-dichloro-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 129356354
2-fluoro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 121017030
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
4-tert-butyl-2,6-dimethyl-N-[1-[[(2R)-oxolan-2-yl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 52528885
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99876076
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(oxan-2-ylmethyl)pyrazol-4-yl]urea
CID 121145357
1-(3-methylphenyl)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]methanesulfonamide
CID 129354832

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 129356517) is N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is ZKKTVHUWPMQMCL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O5S/c21-26(22,15-4-5-16-17(9-15)25-8-7-24-16)19-13-10-18-20(11-13)12-14-3-1-2-6-23-14/h4-5,9-11,14,19H,1-3,6-8,12H2/t14-/m1/s1.
What are the key properties of N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 379.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 129356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).