2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

C34H30F7N5O6S2 — CID 88879379

IUPAC2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1.Cc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2ccc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C17H16F4N2O3S.C17H14F3N3O3S/c1-10-4-6-12(8-13(10)18)27(25,26)16(2,3)15(24)23-14-7-5-11(9-22-14)17(19,20)21;1-16(2,27(25,26)13-6-3-11(9-21)4-7-13)15(24)23-14-8-5-12(10-22-14)17(18,19)20/h4-9H,1-3H3,(H,22,23,24);3-8,10H,1-2H3,(H,22,23,24)
InChIKeyBRKBCLDFFYTLBV-UHFFFAOYSA-N
MW801.76 g/mol
LogP6.90
Rot. Bonds8

About 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide

2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 88879379) has the molecular formula C34H30F7N5O6S2 and a molecular weight of 801.76 g/mol. Its IUPAC name is 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID88879379
Molecular FormulaC34H30F7N5O6S2
Molecular Weight801.76 g/mol
Exact Mass801.15
IUPAC Name2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1.Cc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2ccc(C(F)(F)F)cn2)cc1F
InChIInChI=1S/C17H16F4N2O3S.C17H14F3N3O3S/c1-10-4-6-12(8-13(10)18)27(25,26)16(2,3)15(24)23-14-7-5-11(9-22-14)17(19,20)21;1-16(2,27(25,26)13-6-3-11(9-21)4-7-13)15(24)23-14-8-5-12(10-22-14)17(18,19)20/h4-9H,1-3H3,(H,22,23,24);3-8,10H,1-2H3,(H,22,23,24)
InChIKeyBRKBCLDFFYTLBV-UHFFFAOYSA-N
XLogP6.90
TPSA176.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.76
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide (CID 88879379) is 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cn1)S(=O)(=O)c1ccc(C#N)cc1.Cc1ccc(S(=O)(=O)C(C)(C)C(=O)Nc2ccc(C(F)(F)F)cn2)cc1F.
What is the InChIKey of 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is BRKBCLDFFYTLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O3S.C17H14F3N3O3S/c1-10-4-6-12(8-13(10)18)27(25,26)16(2,3)15(24)23-14-7-5-11(9-22-14)17(19,20)21;1-16(2,27(25,26)13-6-3-11(9-21)4-7-13)15(24)23-14-8-5-12(10-22-14)17(18,19)20/h4-9H,1-3H3,(H,22,23,24);3-8,10H,1-2H3,(H,22,23,24).
What are the key properties of 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide?
2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 801.76 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methylphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 88879379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).