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

C23H21N3O4S — CID 16801179

IUPACN-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3O4S/c1-16(27)26-22(20-12-5-6-13-23(20)28)15-21(24-26)17-8-7-9-18(14-17)25-31(29,30)19-10-3-2-4-11-19/h2-14,22,25,28H,15H2,1H3
InChIKeyCYUUDPSJNIHQPF-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.89
Rot. Bonds5

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

N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 16801179) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID16801179
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1ccccc1O
InChIInChI=1S/C23H21N3O4S/c1-16(27)26-22(20-12-5-6-13-23(20)28)15-21(24-26)17-8-7-9-18(14-17)25-31(29,30)19-10-3-2-4-11-19/h2-14,22,25,28H,15H2,1H3
InChIKeyCYUUDPSJNIHQPF-UHFFFAOYSA-N
XLogP3.89
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3R)-2-acetyl-3-(5-methylfuran-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97071270
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785519
N-[3-[(3R)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 51701433
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7220051
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
N-[3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-2-methylbenzenesulfonamide
CID 124886362

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 16801179) is N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is CC(=O)N1N=C(c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1c1ccccc1O.
What is the InChIKey of N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is CYUUDPSJNIHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16(27)26-22(20-12-5-6-13-23(20)28)15-21(24-26)17-8-7-9-18(14-17)25-31(29,30)19-10-3-2-4-11-19/h2-14,22,25,28H,15H2,1H3.
What are the key properties of N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 16801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).