(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

C23H21ClN2O3S — CID 124885742

IUPAC(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H21ClN2O3S/c1-16-9-3-8-14-23(16)30(27,28)26-21(18-11-5-7-13-22(18)29-2)15-20(25-26)17-10-4-6-12-19(17)24/h3-14,21H,15H2,1-2H3/t21-/m0/s1
InChIKeyIILRWZVDJABZPJ-NRFANRHFSA-N
MW440.95 g/mol
LogP5.20
Rot. Bonds5

About (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole

(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (PubChem CID 124885742) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
PubChem CID124885742
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
SMILESCOc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H21ClN2O3S/c1-16-9-3-8-14-23(16)30(27,28)26-21(18-11-5-7-13-22(18)29-2)15-20(25-26)17-10-4-6-12-19(17)24/h3-14,21H,15H2,1-2H3/t21-/m0/s1
InChIKeyIILRWZVDJABZPJ-NRFANRHFSA-N
XLogP5.20
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonyl)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 86807968
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124885990
(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 124884753
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 23800160
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
(3R)-5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97309764
3,5-bis(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 122155670
(3R)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 1386618
(3R)-2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 97309678

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole (CID 124885742) is (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is COc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1S(=O)(=O)c1ccccc1C.
What is the InChIKey of (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
The InChIKey is IILRWZVDJABZPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-9-3-8-14-23(16)30(27,28)26-21(18-11-5-7-13-22(18)29-2)15-20(25-26)17-10-4-6-12-19(17)24/h3-14,21H,15H2,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole?
(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole has a molecular weight of 440.95 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-2-(2-methylphenyl)sulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 124885742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).