N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

C28H26F3N3O3S — CID 24760019

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NC(C)(C)CO)c3)n2)n1
InChIInChI=1S/C28H26F3N3O3S/c1-18-14-21(19-10-12-22(13-11-19)28(29,30)31)16-26(32-18)25-9-5-8-24(33-25)20-6-4-7-23(15-20)38(36,37)34-27(2,3)17-35/h4-16,34-35H,17H2,1-3H3
InChIKeyMYVZEXDUWGHFAE-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.85
Rot. Bonds7

About N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760019) has the molecular formula C28H26F3N3O3S and a molecular weight of 541.60 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760019
Molecular FormulaC28H26F3N3O3S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NC(C)(C)CO)c3)n2)n1
InChIInChI=1S/C28H26F3N3O3S/c1-18-14-21(19-10-12-22(13-11-19)28(29,30)31)16-26(32-18)25-9-5-8-24(33-25)20-6-4-7-23(15-20)38(36,37)34-27(2,3)17-35/h4-16,34-35H,17H2,1-3H3
InChIKeyMYVZEXDUWGHFAE-UHFFFAOYSA-N
XLogP5.85
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760019) is N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2cccc(-c3cccc(S(=O)(=O)NC(C)(C)CO)c3)n2)n1.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is MYVZEXDUWGHFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3S/c1-18-14-21(19-10-12-22(13-11-19)28(29,30)31)16-26(32-18)25-9-5-8-24(33-25)20-6-4-7-23(15-20)38(36,37)34-27(2,3)17-35/h4-16,34-35H,17H2,1-3H3.
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 541.60 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).