4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C24H22F3N5O2S — CID 78324946

IUPAC4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)Cc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-31(2)15-18-4-3-17(16-9-11-29-12-10-16)13-21(18)22-14-23(24(25,26)27)30-32(22)19-5-7-20(8-6-19)35(28,33)34/h3-14H,15H2,1-2H3,(H2,28,33,34)
InChIKeyYRLHFKYPMOAWKL-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.33
Rot. Bonds6

About 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324946) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324946
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCN(C)Cc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C24H22F3N5O2S/c1-31(2)15-18-4-3-17(16-9-11-29-12-10-16)13-21(18)22-14-23(24(25,26)27)30-32(22)19-5-7-20(8-6-19)35(28,33)34/h3-14H,15H2,1-2H3,(H2,28,33,34)
InChIKeyYRLHFKYPMOAWKL-UHFFFAOYSA-N
XLogP4.33
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324946) is 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CN(C)Cc1ccc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is YRLHFKYPMOAWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-31(2)15-18-4-3-17(16-9-11-29-12-10-16)13-21(18)22-14-23(24(25,26)27)30-32(22)19-5-7-20(8-6-19)35(28,33)34/h3-14H,15H2,1-2H3,(H2,28,33,34).
What are the key properties of 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 501.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(dimethylamino)methyl]-5-pyridin-4-ylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).