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

C23H20ClN3O4S — CID 40785519

IUPACN-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3O)C2)c1
InChIInChI=1S/C23H20ClN3O4S/c1-32(30,31)26-16-8-6-7-15(13-16)20-14-21(18-10-3-5-12-22(18)28)27(25-20)23(29)17-9-2-4-11-19(17)24/h2-13,21,26,28H,14H2,1H3/t21-/m0/s1
InChIKeyHRANDJFALCCQMQ-NRFANRHFSA-N
MW469.95 g/mol
LogP4.41
Rot. Bonds5

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

N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 40785519) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID40785519
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC NameN-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3O)C2)c1
InChIInChI=1S/C23H20ClN3O4S/c1-32(30,31)26-16-8-6-7-15(13-16)20-14-21(18-10-3-5-12-22(18)28)27(25-20)23(29)17-9-2-4-11-19(17)24/h2-13,21,26,28H,14H2,1H3/t21-/m0/s1
InChIKeyHRANDJFALCCQMQ-NRFANRHFSA-N
XLogP4.41
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.41
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-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094721
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
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[3-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 16801179
N-[3-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 12005788
N-[3-[(3R)-2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785518
N-[3-[3-(2-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3253965
N-[3-[(3S)-2-(cyclohexanecarbonyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049197
(2-chlorophenyl)-[(3S)-3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 40554560
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081203
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 40785519) is N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3ccccc3O)C2)c1.
What is the InChIKey of N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is HRANDJFALCCQMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-32(30,31)26-16-8-6-7-15(13-16)20-14-21(18-10-3-5-12-22(18)28)27(25-20)23(29)17-9-2-4-11-19(17)24/h2-13,21,26,28H,14H2,1H3/t21-/m0/s1.
What are the key properties of N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 469.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 40785519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).