N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H23N3O4S — CID 121139415

IUPACN-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCn1nc(C2CC2)cc1C1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O4S/c23-27(24,15-5-6-18-19(11-15)26-10-9-25-18)20-7-8-22-17(14-3-4-14)12-16(21-22)13-1-2-13/h5-6,11-14,20H,1-4,7-10H2
InChIKeyPCNDWDJVTHPVBT-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.39
Rot. Bonds7

About N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 121139415) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID121139415
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NCCn1nc(C2CC2)cc1C1CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O4S/c23-27(24,15-5-6-18-19(11-15)26-10-9-25-18)20-7-8-22-17(14-3-4-14)12-16(21-22)13-1-2-13/h5-6,11-14,20H,1-4,7-10H2
InChIKeyPCNDWDJVTHPVBT-UHFFFAOYSA-N
XLogP2.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 121139495
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121139439
methyl 4-[2-(3,5-dicyclopropylpyrazol-1-yl)ethylsulfamoyl]benzoate
CID 121139441
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]methanesulfonamide
CID 72718788
N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16905583
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122264112
N-[2-[4-cyclopropyl-3-(furan-2-yl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 72717207
N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
CID 121139660
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 121139706
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121139682
N-[2-(dimethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 90485725

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 121139415) is N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NCCn1nc(C2CC2)cc1C1CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is PCNDWDJVTHPVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c23-27(24,15-5-6-18-19(11-15)26-10-9-25-18)20-7-8-22-17(14-3-4-14)12-16(21-22)13-1-2-13/h5-6,11-14,20H,1-4,7-10H2.
What are the key properties of N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 121139415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).