4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide

C24H26ClF6N5O3S — CID 118431718

IUPAC4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H26ClF6N5O3S/c1-33(2)40(38,39)35-13-11-34(12-14-35)17-9-7-16(8-10-17)20-15-21(22(37,23(26,27)28)24(29,30)31)32-36(20)19-6-4-3-5-18(19)25/h3-10,20,37H,11-15H2,1-2H3
InChIKeyJVWXCLSDPANKDO-UHFFFAOYSA-N
MW614.01 g/mol
LogP4.43
Rot. Bonds6

About 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 118431718) has the molecular formula C24H26ClF6N5O3S and a molecular weight of 614.01 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID118431718
Molecular FormulaC24H26ClF6N5O3S
Molecular Weight614.01 g/mol
Exact Mass613.13
IUPAC Name4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C24H26ClF6N5O3S/c1-33(2)40(38,39)35-13-11-34(12-14-35)17-9-7-16(8-10-17)20-15-21(22(37,23(26,27)28)24(29,30)31)32-36(20)19-6-4-3-5-18(19)25/h3-10,20,37H,11-15H2,1-2H3
InChIKeyJVWXCLSDPANKDO-UHFFFAOYSA-N
XLogP4.43
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.01
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 118431718) is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is JVWXCLSDPANKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF6N5O3S/c1-33(2)40(38,39)35-13-11-34(12-14-35)17-9-7-16(8-10-17)20-15-21(22(37,23(26,27)28)24(29,30)31)32-36(20)19-6-4-3-5-18(19)25/h3-10,20,37H,11-15H2,1-2H3.
What are the key properties of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 614.01 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 118431718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).