N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C25H25N3O4S — CID 5233936

IUPACN-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCOc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-3-32-24-15-8-7-14-21(24)23-17-22(19-12-9-13-20(16-19)27-33(2,30)31)26-28(23)25(29)18-10-5-4-6-11-18/h4-16,23,27H,3,17H2,1-2H3
InChIKeyGWGYAKVCSKTKRM-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 5233936) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID5233936
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCCOc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C25H25N3O4S/c1-3-32-24-15-8-7-14-21(24)23-17-22(19-12-9-13-20(16-19)27-33(2,30)31)26-28(23)25(29)18-10-5-4-6-11-18/h4-16,23,27H,3,17H2,1-2H3
InChIKeyGWGYAKVCSKTKRM-UHFFFAOYSA-N
XLogP4.45
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 5233936) is N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CCOc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is GWGYAKVCSKTKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-32-24-15-8-7-14-21(24)23-17-22(19-12-9-13-20(16-19)27-33(2,30)31)26-28(23)25(29)18-10-5-4-6-11-18/h4-16,23,27H,3,17H2,1-2H3.
What are the key properties of N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-benzoyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 5233936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).