4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C25H31F3N4O2S — CID 46179307

IUPAC4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(C(F)(F)F)c2)c(CC(C)C)nn1C
InChIInChI=1S/C25H31F3N4O2S/c1-16(2)12-23-24(17(3)32(6)29-23)30-35(33,34)20-10-11-21(22(14-20)25(26,27)28)19-9-7-8-18(13-19)15-31(4)5/h7-11,13-14,16,30H,12,15H2,1-6H3
InChIKeyAAUAFACIDYZGEN-UHFFFAOYSA-N
MW508.61 g/mol
LogP5.48
Rot. Bonds8

About 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide

4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 46179307) has the molecular formula C25H31F3N4O2S and a molecular weight of 508.61 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID46179307
Molecular FormulaC25H31F3N4O2S
Molecular Weight508.61 g/mol
Exact Mass508.21
IUPAC Name4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(C(F)(F)F)c2)c(CC(C)C)nn1C
InChIInChI=1S/C25H31F3N4O2S/c1-16(2)12-23-24(17(3)32(6)29-23)30-35(33,34)20-10-11-21(22(14-20)25(26,27)28)19-9-7-8-18(13-19)15-31(4)5/h7-11,13-14,16,30H,12,15H2,1-6H3
InChIKeyAAUAFACIDYZGEN-UHFFFAOYSA-N
XLogP5.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

Hsp90-IN-27
CID 842058
3,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 8124894
2,4-dimethyl-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 16377462
US9156811, Ddd86212
CID 58561096
US9156811, Ddd88196
CID 58561193
US9156811, Ddd90023
CID 58561235
US9156811, Ddd99760
CID 58561256
US9156811, Ddd88191
CID 58561258
US9156811, Ddd99758
CID 58561292
US9156811, Ddd88559
CID 58561335
US9156811, Ddd99830
CID 117905351
N-[2-(3,5-Dimethyl-pyrazol-1-yl)-propyl]-3,4-dimethyl-benzenesulfonamide
CID 6499786

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 46179307) is 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3cccc(CN(C)C)c3)c(C(F)(F)F)c2)c(CC(C)C)nn1C.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AAUAFACIDYZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2S/c1-16(2)12-23-24(17(3)32(6)29-23)30-35(33,34)20-10-11-21(22(14-20)25(26,27)28)19-9-7-8-18(13-19)15-31(4)5/h7-11,13-14,16,30H,12,15H2,1-6H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.61 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 46179307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).