N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide

C61H39F24N3O8S4 — CID 102531179

IUPACN-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(C#Cc2cccc(C#Cc3ccc(C(C)(C)C)cc3N(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C61H39F24N3O8S4/c1-52(2,3)34-14-10-32(50(30-34)87(97(89,90)46-22-36(54(62,63)64)18-37(23-46)55(65,66)67)98(91,92)47-24-38(56(68,69)70)19-39(25-47)57(71,72)73)12-16-44-8-7-9-45(86-44)17-13-33-11-15-35(53(4,5)6)31-51(33)88(99(93,94)48-26-40(58(74,75)76)20-41(27-48)59(77,78)79)100(95,96)49-28-42(60(80,81)82)21-43(29-49)61(83,84)85/h7-11,14-15,18-31H,1-6H3
InChIKeyYYLLDFSIBJKKRS-UHFFFAOYSA-N
MW1526.22 g/mol
LogP17.80
Rot. Bonds10

About N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 102531179) has the molecular formula C61H39F24N3O8S4 and a molecular weight of 1526.22 g/mol. Its IUPAC name is N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID102531179
Molecular FormulaC61H39F24N3O8S4
Molecular Weight1526.22 g/mol
Exact Mass1525.12
IUPAC NameN-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(C#Cc2cccc(C#Cc3ccc(C(C)(C)C)cc3N(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C61H39F24N3O8S4/c1-52(2,3)34-14-10-32(50(30-34)87(97(89,90)46-22-36(54(62,63)64)18-37(23-46)55(65,66)67)98(91,92)47-24-38(56(68,69)70)19-39(25-47)57(71,72)73)12-16-44-8-7-9-45(86-44)17-13-33-11-15-35(53(4,5)6)31-51(33)88(99(93,94)48-26-40(58(74,75)76)20-41(27-48)59(77,78)79)100(95,96)49-28-42(60(80,81)82)21-43(29-49)61(83,84)85/h7-11,14-15,18-31H,1-6H3
InChIKeyYYLLDFSIBJKKRS-UHFFFAOYSA-N
XLogP17.80
TPSA155.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001526.22
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;indium(1+);trifluoromethanesulfonate
CID 139115279
silver;N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine;toluene;trifluoromethanesulfonate
CID 139156626
disilver;tris(but-2-yne);bis(N-(2,5-ditert-butylphenyl)-1-[6-[N-(2,5-ditert-butylphenyl)-C-phenylcarbonimidoyl]-2-pyridinyl]-1-phenylmethanimine);bis(trifluoromethanesulfonate)
CID 139158041
3'-[4-Trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57468869
3'-[6-Methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57469004
3'-[6-Trifluoromethyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57469009
3'-[6-Ethyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57469017
4,6-Difluoro-3'-[6-methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57469018
3'-[4-Methyl-6-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid amide
CID 57469022
3'-[6-Methyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid methoxy-amide
CID 60209460
3'-[6-Ethyl-4-(4-trifluoromethyl-phenyl)-pyridin-2-yl]-biphenyl-3-sulfonic acid tert-butylamide
CID 60209464
3-[6-[2,3-Dimethyl-5-[4-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]benzenesulfonamide
CID 123819539

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 102531179) is N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(C#Cc2cccc(C#Cc3ccc(C(C)(C)C)cc3N(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(N(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is YYLLDFSIBJKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39F24N3O8S4/c1-52(2,3)34-14-10-32(50(30-34)87(97(89,90)46-22-36(54(62,63)64)18-37(23-46)55(65,66)67)98(91,92)47-24-38(56(68,69)70)19-39(25-47)57(71,72)73)12-16-44-8-7-9-45(86-44)17-13-33-11-15-35(53(4,5)6)31-51(33)88(99(93,94)48-26-40(58(74,75)76)20-41(27-48)59(77,78)79)100(95,96)49-28-42(60(80,81)82)21-43(29-49)61(83,84)85/h7-11,14-15,18-31H,1-6H3.
What are the key properties of N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 1526.22 g/mol, XLogP of 17.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[2-[2-[bis[[3,5-bis(trifluoromethyl)phenyl]sulfonyl]amino]-4-tert-butylphenyl]ethynyl]-2-pyridinyl]ethynyl]-5-tert-butylphenyl]-N-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 102531179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).