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

C23H21N3O4S — CID 41062412

IUPACN-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1
InChIInChI=1S/C23H21N3O4S/c1-31(29,30)25-19-13-7-5-11-17(19)20-15-21(18-12-6-8-14-22(18)27)26(24-20)23(28)16-9-3-2-4-10-16/h2-14,21,25,27H,15H2,1H3/t21-/m0/s1
InChIKeyUTEPDQTXASCJSN-NRFANRHFSA-N
MW435.51 g/mol
LogP3.76
Rot. Bonds5

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

N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 41062412) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID41062412
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1
InChIInChI=1S/C23H21N3O4S/c1-31(29,30)25-19-13-7-5-11-17(19)20-15-21(18-12-6-8-14-22(18)27)26(24-20)23(28)16-9-3-2-4-10-16/h2-14,21,25,27H,15H2,1H3/t21-/m0/s1
InChIKeyUTEPDQTXASCJSN-NRFANRHFSA-N
XLogP3.76
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 ≤ 53.76
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-[2-[(3R)-2-benzoyl-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 137052775
4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
N-[2-[(3R)-2-acetyl-5-(2-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124738944
N-[2-[(3R)-5-(2-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124842816
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
N-[2-[5-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053202
N-[2-[5-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053236
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51474822
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327
[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
N-[2-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40819623

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 41062412) is N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccccc2)[C@H](c2ccccc2O)C1.
What is the InChIKey of N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is UTEPDQTXASCJSN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-31(29,30)25-19-13-7-5-11-17(19)20-15-21(18-12-6-8-14-22(18)27)26(24-20)23(28)16-9-3-2-4-10-16/h2-14,21,25,27H,15H2,1H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 41062412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).