N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide

C20H25F3N4O3S2 — CID 24503995

About N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide

N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide (PubChem CID 24503995) has the molecular formula C20H25F3N4O3S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide
• PubChem CID: 24503995
• Molecular Formula: C20H25F3N4O3S2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.13
• IUPAC Name: N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide
• SMILES: CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C20H25F3N4O3S2/c1-14(2)18(25-32(29,30)17-5-3-12-31-17)19(28)27-9-4-8-26(10-11-27)16-7-6-15(13-24-16)20(21,22)23/h3,5-7,12-14,18,25H,4,8-11H2,1-2H3
• InChIKey: WLLLCHOPIFUOMK-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide (CID 24503995) is N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide?

The InChIKey is WLLLCHOPIFUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3S2/c1-14(2)18(25-32(29,30)17-5-3-12-31-17)19(28)27-9-4-8-26(10-11-27)16-7-6-15(13-24-16)20(21,22)23/h3,5-7,12-14,18,25H,4,8-11H2,1-2H3.

What are the key properties of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide?

N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide has a molecular weight of 490.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 24503995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).