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

C25H31F3N4O3S — CID 58561166

IUPAC4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H31F3N4O3S/c1-16(2)13-22-24(17(3)32(6)29-22)30-36(33,34)21-10-7-18(8-11-21)19-9-12-23(35-25(26,27)28)20(14-19)15-31(4)5/h7-12,14,16,30H,13,15H2,1-6H3
InChIKeyQWIODJSFIGQCMC-UHFFFAOYSA-N
MW524.61 g/mol
LogP5.36
Rot. Bonds9

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

4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 58561166) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
PubChem CID58561166
Molecular FormulaC25H31F3N4O3S
Molecular Weight524.61 g/mol
Exact Mass524.21
IUPAC Name4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C
InChIInChI=1S/C25H31F3N4O3S/c1-16(2)13-22-24(17(3)32(6)29-22)30-36(33,34)21-10-7-18(8-11-21)19-9-12-23(35-25(26,27)28)20(14-19)15-31(4)5/h7-12,14,16,30H,13,15H2,1-6H3
InChIKeyQWIODJSFIGQCMC-UHFFFAOYSA-N
XLogP5.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide (CID 58561166) is 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)c(CN(C)C)c3)cc2)c(CC(C)C)nn1C.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is QWIODJSFIGQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c1-16(2)13-22-24(17(3)32(6)29-22)30-36(33,34)21-10-7-18(8-11-21)19-9-12-23(35-25(26,27)28)20(14-19)15-31(4)5/h7-12,14,16,30H,13,15H2,1-6H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide?
4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-4-(trifluoromethoxy)phenyl]-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 58561166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).