N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C24H23N3O4S — CID 15176593

IUPACN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C24H23N3O4S/c1-17(28)27-24(19-7-6-8-21(15-19)31-2)16-23(25-27)18-11-13-20(14-12-18)26-32(29,30)22-9-4-3-5-10-22/h3-15,24,26H,16H2,1-2H3
InChIKeyYOVJWQAGVVNMIS-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.19
Rot. Bonds6

About N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 15176593) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID15176593
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C24H23N3O4S/c1-17(28)27-24(19-7-6-8-21(15-19)31-2)16-23(25-27)18-11-13-20(14-12-18)26-32(29,30)22-9-4-3-5-10-22/h3-15,24,26H,16H2,1-2H3
InChIKeyYOVJWQAGVVNMIS-UHFFFAOYSA-N
XLogP4.19
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
CID 140601098
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71848055
N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71060233
N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 99796331
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
CID 71060605
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 15176593) is N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is COc1cccc(C2CC(c3ccc(NS(=O)(=O)c4ccccc4)cc3)=NN2C(C)=O)c1.
What is the InChIKey of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is YOVJWQAGVVNMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-17(28)27-24(19-7-6-8-21(15-19)31-2)16-23(25-27)18-11-13-20(14-12-18)26-32(29,30)22-9-4-3-5-10-22/h3-15,24,26H,16H2,1-2H3.
What are the key properties of N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 15176593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).