2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide

C25H28F3N3O3S — CID 68548631

IUPAC2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2cccnc2NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O3S/c1-16-12-17(2)23(18(3)13-16)35(32,33)31-22(25(26,27)28)15-30-24-20(6-5-11-29-24)14-19-7-9-21(34-4)10-8-19/h5-13,22,31H,14-15H2,1-4H3,(H,29,30)
InChIKeyYETYPZBZJJSVAQ-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.93
Rot. Bonds9

About 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide (PubChem CID 68548631) has the molecular formula C25H28F3N3O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide
PubChem CID68548631
Molecular FormulaC25H28F3N3O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide
SMILESCOc1ccc(Cc2cccnc2NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O3S/c1-16-12-17(2)23(18(3)13-16)35(32,33)31-22(25(26,27)28)15-30-24-20(6-5-11-29-24)14-19-7-9-21(34-4)10-8-19/h5-13,22,31H,14-15H2,1-4H3,(H,29,30)
InChIKeyYETYPZBZJJSVAQ-UHFFFAOYSA-N
XLogP4.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide (CID 68548631) is 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide is COc1ccc(Cc2cccnc2NCC(NS(=O)(=O)c2c(C)cc(C)cc2C)C(F)(F)F)cc1.
What is the InChIKey of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide?
The InChIKey is YETYPZBZJJSVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O3S/c1-16-12-17(2)23(18(3)13-16)35(32,33)31-22(25(26,27)28)15-30-24-20(6-5-11-29-24)14-19-7-9-21(34-4)10-8-19/h5-13,22,31H,14-15H2,1-4H3,(H,29,30).
What are the key properties of 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide has a molecular weight of 507.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[[3-[(4-methoxyphenyl)methyl]-2-pyridinyl]amino]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 68548631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).