4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C20H19Cl2F3N4O2S — CID 19355218

IUPAC4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCN(C)CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C20H19Cl2F3N4O2S/c1-28(2)9-10-29-19(20(23,24)25)17(15-8-5-13(21)11-16(15)22)18(27-29)12-3-6-14(7-4-12)32(26,30)31/h3-8,11H,9-10H2,1-2H3,(H2,26,30,31)
InChIKeyQGHVQBYTOBWIAT-UHFFFAOYSA-N
MW507.37 g/mol
LogP4.75
Rot. Bonds6

About 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355218) has the molecular formula C20H19Cl2F3N4O2S and a molecular weight of 507.37 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355218
Molecular FormulaC20H19Cl2F3N4O2S
Molecular Weight507.37 g/mol
Exact Mass506.06
IUPAC Name4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCN(C)CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2Cl)c1C(F)(F)F
InChIInChI=1S/C20H19Cl2F3N4O2S/c1-28(2)9-10-29-19(20(23,24)25)17(15-8-5-13(21)11-16(15)22)18(27-29)12-3-6-14(7-4-12)32(26,30)31/h3-8,11H,9-10H2,1-2H3,(H2,26,30,31)
InChIKeyQGHVQBYTOBWIAT-UHFFFAOYSA-N
XLogP4.75
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355218) is 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is CN(C)CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2Cl)c1C(F)(F)F.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is QGHVQBYTOBWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O2S/c1-28(2)9-10-29-19(20(23,24)25)17(15-8-5-13(21)11-16(15)22)18(27-29)12-3-6-14(7-4-12)32(26,30)31/h3-8,11H,9-10H2,1-2H3,(H2,26,30,31).
What are the key properties of 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 507.37 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).