N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide

C22H25N3O6S — CID 22281936

IUPACN-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2[nH]nc(OCCO)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H25N3O6S/c1-22(2,3)15-5-7-16(8-6-15)32(27,28)25-20-19(21(24-23-20)29-11-10-26)14-4-9-17-18(12-14)31-13-30-17/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyVXWNEMLIGSVUSB-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.27
Rot. Bonds7

About N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide

N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 22281936) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
PubChem CID22281936
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2[nH]nc(OCCO)c2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H25N3O6S/c1-22(2,3)15-5-7-16(8-6-15)32(27,28)25-20-19(21(24-23-20)29-11-10-26)14-4-9-17-18(12-14)31-13-30-17/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyVXWNEMLIGSVUSB-UHFFFAOYSA-N
XLogP3.27
TPSA122.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide (CID 22281936) is N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2[nH]nc(OCCO)c2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is VXWNEMLIGSVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-22(2,3)15-5-7-16(8-6-15)32(27,28)25-20-19(21(24-23-20)29-11-10-26)14-4-9-17-18(12-14)31-13-30-17/h4-9,12,26H,10-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide?
N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-3-(2-hydroxyethoxy)-1H-pyrazol-5-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 22281936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).