bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)

C44H46F6N8O6S2 — CID 139198062

IUPACbis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1.O=C1CCCCN1
InChIInChI=1S/2C17H14F3N3O2S.2C5H9NO/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*7-5-3-1-2-4-6-5/h2*2-10H,1H3,(H2,21,24,25);2*1-4H2,(H,6,7)
InChIKeyDGFHPJCUBVGORU-UHFFFAOYSA-N
MW961.02 g/mol
LogP7.60
Rot. Bonds6

About bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one) (PubChem CID 139198062) has the molecular formula C44H46F6N8O6S2 and a molecular weight of 961.02 g/mol. Its IUPAC name is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one).

Molecular Properties

Compound Namebis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)
PubChem CID139198062
Molecular FormulaC44H46F6N8O6S2
Molecular Weight961.02 g/mol
Exact Mass960.29
IUPAC Namebis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1.O=C1CCCCN1
InChIInChI=1S/2C17H14F3N3O2S.2C5H9NO/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*7-5-3-1-2-4-6-5/h2*2-10H,1H3,(H2,21,24,25);2*1-4H2,(H,6,7)
InChIKeyDGFHPJCUBVGORU-UHFFFAOYSA-N
XLogP7.60
TPSA214.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.02
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

Celecoxib NMP
CID 86605546
Celecoxib 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl] benzenesulfonamide
CID 87555440
Celecoxib-2-Pyrrolidinone
CID 139198058
Celecoxib-Aza-2-cyclooctanone
CID 139198059
Celecoxib-Caprolactam
CID 139198060
Celecoxib-Valerolactam-Form-I
CID 139198061
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);propan-2-one;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
CID 139199321
N-[[3-[(1-aminoethylideneamino)methyl]phenyl]methyl]-N'-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylbutanediamide
CID 10240231
N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide
CID 19041448
N-[[4-[1-[4-(acetamidomethyl)phenyl]-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
CID 19041466
N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
CID 19041481
N-(2-aminoethyl)-2-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]acetamide
CID 57579875

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)?
The IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one) (CID 139198062) is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one).
What is the SMILES notation for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)?
The canonical SMILES for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one) is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O=C1CCCCN1.O=C1CCCCN1.
What is the InChIKey of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)?
The InChIKey is DGFHPJCUBVGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C5H9NO/c2*1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;2*7-5-3-1-2-4-6-5/h2*2-10H,1H3,(H2,21,24,25);2*1-4H2,(H,6,7).
What are the key properties of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one)?
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one) has a molecular weight of 961.02 g/mol, XLogP of 7.60, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(piperidin-2-one) is sourced from PubChem (CID 139198062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).