N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide

C29H34F5N3O5S2 — CID 146210515

About N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide

N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide (PubChem CID 146210515) has the molecular formula C29H34F5N3O5S2 and a molecular weight of 663.73 g/mol. Its IUPAC name is N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
• PubChem CID: 146210515
• Molecular Formula: C29H34F5N3O5S2
• Molecular Weight: 663.73 g/mol
• Exact Mass: 663.19
• IUPAC Name: N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
• SMILES: C=C(C)S(=O)(=O)NCC1CCCN1S(=O)(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC(F)(F)CC2)cc1
• InChI: InChI=1S/C29H34F5N3O5S2/c1-20(2)43(39,40)35-19-24-4-3-15-37(24)44(41,42)25-11-7-22(8-12-25)26(27(38)36-16-13-28(30,31)14-17-36)18-21-5-9-23(10-6-21)29(32,33)34/h5-12,24,26,35H,1,3-4,13-19H2,2H3
• InChIKey: KKNBBQOBAWVFDE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.73
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide?

The IUPAC name of N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide (CID 146210515) is N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide.

What is the SMILES notation for N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide?

The canonical SMILES for N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide is C=C(C)S(=O)(=O)NCC1CCCN1S(=O)(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC(F)(F)CC2)cc1.

What is the InChIKey of N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide?

The InChIKey is KKNBBQOBAWVFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F5N3O5S2/c1-20(2)43(39,40)35-19-24-4-3-15-37(24)44(41,42)25-11-7-22(8-12-25)26(27(38)36-16-13-28(30,31)14-17-36)18-21-5-9-23(10-6-21)29(32,33)34/h5-12,24,26,35H,1,3-4,13-19H2,2H3.

What are the key properties of N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide?

N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide has a molecular weight of 663.73 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide is sourced from PubChem (CID 146210515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).