3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide

C18H25N3O4S — CID 42283933

IUPAC3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S/c1-12(2)21-11-16(17(19-21)18(3,4)5)26(22,23)20-13-6-7-14-15(10-13)25-9-8-24-14/h6-7,10-12,20H,8-9H2,1-5H3
InChIKeyGIEZTUFXZGMYQM-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.33
Rot. Bonds4

About 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide

3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 42283933) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide
PubChem CID42283933
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)n1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C(C)(C)C)n1
InChIInChI=1S/C18H25N3O4S/c1-12(2)21-11-16(17(19-21)18(3,4)5)26(22,23)20-13-6-7-14-15(10-13)25-9-8-24-14/h6-7,10-12,20H,8-9H2,1-5H3
InChIKeyGIEZTUFXZGMYQM-UHFFFAOYSA-N
XLogP3.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide with MolForge

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Related Compounds

3-tert-butyl-N-(3-methylsulfanylphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283972
N-(1,3-benzodioxol-5-yl)-1-propan-2-yl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285285
N-(1,3-benzodioxol-5-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758954
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 3586341
4-(3-tert-butyl-1-propan-2-ylpyrazol-4-yl)sulfonylmorpholine
CID 42283753
3-tert-butyl-N-[2-(diethylamino)ethyl]-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283812
3-methyl-N-(4-methylphenyl)-1-propan-2-ylpyrazole-4-sulfonamide
CID 42282457
N-butyl-3-tert-butyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 42283787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylbenzimidazole-5-sulfonamide
CID 110760353
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-sulfonamide
CID 1296568

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide (CID 42283933) is 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide is CC(C)n1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is GIEZTUFXZGMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-12(2)21-11-16(17(19-21)18(3,4)5)26(22,23)20-13-6-7-14-15(10-13)25-9-8-24-14/h6-7,10-12,20H,8-9H2,1-5H3.
What are the key properties of 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide?
3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 379.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 42283933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).