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

C24H24N4O4S — CID 71060605

IUPAC3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Nc4cccc(S(N)(=O)=O)c4)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-16(29)28-24(18-8-12-21(32-2)13-9-18)15-23(27-28)17-6-10-19(11-7-17)26-20-4-3-5-22(14-20)33(25,30)31/h3-14,24,26H,15H2,1-2H3,(H2,25,30,31)
InChIKeyZWFQTLGJHHWQLE-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.78
Rot. Bonds6

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

3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide (PubChem CID 71060605) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
PubChem CID71060605
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(Nc4cccc(S(N)(=O)=O)c4)cc3)=NN2C(C)=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-16(29)28-24(18-8-12-21(32-2)13-9-18)15-23(27-28)17-6-10-19(11-7-17)26-20-4-3-5-22(14-20)33(25,30)31/h3-14,24,26H,15H2,1-2H3,(H2,25,30,31)
InChIKeyZWFQTLGJHHWQLE-UHFFFAOYSA-N
XLogP3.78
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-N-ethylbenzenesulfonamide
CID 71060186
1-[(3S)-5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97072186
N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71060233
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-N-fluorobenzenesulfonamide
CID 140601098
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
N-[4-[(3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 27280825
N-[3-[(3S)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049176

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide?
The IUPAC name of 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide (CID 71060605) is 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide.
What is the SMILES notation for 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide?
The canonical SMILES for 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide is COc1ccc(C2CC(c3ccc(Nc4cccc(S(N)(=O)=O)c4)cc3)=NN2C(C)=O)cc1.
What is the InChIKey of 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide?
The InChIKey is ZWFQTLGJHHWQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-16(29)28-24(18-8-12-21(32-2)13-9-18)15-23(27-28)17-6-10-19(11-7-17)26-20-4-3-5-22(14-20)33(25,30)31/h3-14,24,26H,15H2,1-2H3,(H2,25,30,31).
What are the key properties of 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide?
3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide has a molecular weight of 464.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]anilino]benzenesulfonamide is sourced from PubChem (CID 71060605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).