bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)

C58H52F6N10O4S2 — CID 139199317

IUPACbis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
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.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C17H14F3N3O2S.2C12H12N2/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*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-10H,1H3,(H2,21,24,25);2*3-10H,1-2H2
InChIKeyIUIBRWXUTHPKKY-UHFFFAOYSA-N
MW1131.24 g/mol
LogP11.55
Rot. Bonds12

About bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139199317) has the molecular formula C58H52F6N10O4S2 and a molecular weight of 1131.24 g/mol. Its IUPAC name is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Namebis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139199317
Molecular FormulaC58H52F6N10O4S2
Molecular Weight1131.24 g/mol
Exact Mass1130.35
IUPAC Namebis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
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.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/2C17H14F3N3O2S.2C12H12N2/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*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-10H,1H3,(H2,21,24,25);2*3-10H,1-2H2
InChIKeyIUIBRWXUTHPKKY-UHFFFAOYSA-N
XLogP11.55
TPSA207.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.24
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(2-propan-2-yl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 78325069

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine) (CID 139199317) is bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine) 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.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is IUIBRWXUTHPKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14F3N3O2S.2C12H12N2/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*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h2*2-10H,1H3,(H2,21,24,25);2*3-10H,1-2H2.
What are the key properties of bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)?
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 1131.24 g/mol, XLogP of 11.55, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139199317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).