N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H17N3O4S — CID 94023228

IUPACN-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H](Cn1cccn1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17N3O4S/c1-11(10-17-6-2-5-15-17)16-22(18,19)12-3-4-13-14(9-12)21-8-7-20-13/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1
InChIKeyFJXAODMSNXGNRO-NSHDSACASA-N
MW323.37 g/mol
LogP1.02
Rot. Bonds5

About N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 94023228) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID94023228
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@@H](Cn1cccn1)NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17N3O4S/c1-11(10-17-6-2-5-15-17)16-22(18,19)12-3-4-13-14(9-12)21-8-7-20-13/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1
InChIKeyFJXAODMSNXGNRO-NSHDSACASA-N
XLogP1.02
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-pyrazol-1-ylpropan-2-yl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421967
3-amino-4-methyl-N-(1-pyrazol-1-ylpropan-2-yl)benzenesulfonamide
CID 61459524
N-(4-hydroxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 115477966
2-methyl-5-[[(2S)-1-pyrazol-1-ylpropan-2-yl]sulfamoyl]benzamide
CID 94024841
6-hydrazinyl-N-(1-pyrazol-1-ylpropan-2-yl)pyridine-3-sulfonamide
CID 61460819
N-[(2S)-6-methylheptan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 29431829
2-methoxy-5-[[(2S)-1-pyrazol-1-ylpropan-2-yl]sulfamoyl]benzamide
CID 94181205
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279664
2-chloro-N-(1-pyrazol-1-ylpropan-2-yl)pyrimidine-5-sulfonamide
CID 61052500
N-[(1R)-1-pyridin-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 26943769
6-cyano-N-(1-pyrazol-1-ylpropan-2-yl)pyridine-3-sulfonamide
CID 115602607

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 94023228) is N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@@H](Cn1cccn1)NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is FJXAODMSNXGNRO-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-11(10-17-6-2-5-15-17)16-22(18,19)12-3-4-13-14(9-12)21-8-7-20-13/h2-6,9,11,16H,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 323.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 94023228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).