4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline

C23H20Cl3N3O2S — CID 11634852

IUPAC4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl3N3O2S/c1-28(2)18-8-3-15(4-9-18)20-14-29(32(30,31)19-10-6-17(24)7-11-19)27-23(20)16-5-12-21(25)22(26)13-16/h3-13,20H,14H2,1-2H3/t20-/m1/s1
InChIKeyYYFWMWSMLYGHCD-HXUWFJFHSA-N
MW508.86 g/mol
LogP5.91
Rot. Bonds5

About 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline

4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline (PubChem CID 11634852) has the molecular formula C23H20Cl3N3O2S and a molecular weight of 508.86 g/mol. Its IUPAC name is 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline
PubChem CID11634852
Molecular FormulaC23H20Cl3N3O2S
Molecular Weight508.86 g/mol
Exact Mass507.03
IUPAC Name4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl3N3O2S/c1-28(2)18-8-3-15(4-9-18)20-14-29(32(30,31)19-10-6-17(24)7-11-19)27-23(20)16-5-12-21(25)22(26)13-16/h3-13,20H,14H2,1-2H3/t20-/m1/s1
InChIKeyYYFWMWSMLYGHCD-HXUWFJFHSA-N
XLogP5.91
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-2-(4-chlorophenyl)sulfonyl-4-deuterio-4-phenyl-3H-pyrazole
CID 175807875
N-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N'-(4-chlorophenyl)sulfonyl-N-methylmethanimidamide
CID 15603838
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-N,N-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11213881
(4S)-5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-N-(dimethylamino)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23267536
benzenesulfonyl-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-methylamino]methylidene]azanium chloride
CID 87669089
N-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 19852175
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
5-(4-chlorophenyl)-N,N-dimethyl-N'-(2-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 73019511
4-(4-chlorophenyl)-N,N-dimethylaniline
CID 2757476
4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 160504829
4-[(3S)-5-(4-chlorophenyl)-2,3-dihydro-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 7039652
3-[(3R)-3-tert-butyl-2-(4-chlorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]-N,N-dimethylaniline
CID 100658703

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline (CID 11634852) is 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline is CN(C)c1ccc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline?
The InChIKey is YYFWMWSMLYGHCD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2S/c1-28(2)18-8-3-15(4-9-18)20-14-29(32(30,31)19-10-6-17(24)7-11-19)27-23(20)16-5-12-21(25)22(26)13-16/h3-13,20H,14H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline?
4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline has a molecular weight of 508.86 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2-(4-chlorophenyl)sulfonyl-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-4-yl]-N,N-dimethylaniline is sourced from PubChem (CID 11634852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).