N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H23N3O5S — CID 71060306

IUPACN-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-30(26,27)23-17-7-4-15(5-8-17)18-13-19(24(22-18)14(2)25)16-6-9-20-21(12-16)29-11-10-28-20/h4-9,12,19,23H,3,10-11,13H2,1-2H3
InChIKeyQLKLMBZSSAATBU-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.92
Rot. Bonds5

About N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 71060306) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID71060306
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C21H23N3O5S/c1-3-30(26,27)23-17-7-4-15(5-8-17)18-13-19(24(22-18)14(2)25)16-6-9-20-21(12-16)29-11-10-28-20/h4-9,12,19,23H,3,10-11,13H2,1-2H3
InChIKeyQLKLMBZSSAATBU-UHFFFAOYSA-N
XLogP2.92
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801608
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539
N-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]ethanesulfonamide
CID 71060210
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-3H-pyrazol-3-yl]phenyl]ethanesulfonamide
CID 123515584
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 71060306) is N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(C(C)=O)C(c3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is QLKLMBZSSAATBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-30(26,27)23-17-7-4-15(5-8-17)18-13-19(24(22-18)14(2)25)16-6-9-20-21(12-16)29-11-10-28-20/h4-9,12,19,23H,3,10-11,13H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71060306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).