N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide

C20H21N3O4S — CID 73168362

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-15(2)20(9-14)28(24,25)22-16-10-21-23(11-16)12-17-13-26-18-5-3-4-6-19(18)27-17/h3-11,17,22H,12-13H2,1-2H3
InChIKeyUPYQYEJPQBLDKG-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.14
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 73168362) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID73168362
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1
InChIInChI=1S/C20H21N3O4S/c1-14-7-8-15(2)20(9-14)28(24,25)22-16-10-21-23(11-16)12-17-13-26-18-5-3-4-6-19(18)27-17/h3-11,17,22H,12-13H2,1-2H3
InChIKeyUPYQYEJPQBLDKG-UHFFFAOYSA-N
XLogP3.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99876076
(E)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2-phenylethenesulfonamide
CID 90622817
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
2,5-dimethyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]benzenesulfonamide
CID 4866532
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
CID 90622776
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 43001919
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide (CID 73168362) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3COc4ccccc4O3)c2)c1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is UPYQYEJPQBLDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-7-8-15(2)20(9-14)28(24,25)22-16-10-21-23(11-16)12-17-13-26-18-5-3-4-6-19(18)27-17/h3-11,17,22H,12-13H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 399.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 73168362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).