3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid

C28H30ClF3N4O5S — CID 69422440

About 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid

3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 69422440) has the molecular formula C28H30ClF3N4O5S and a molecular weight of 627.09 g/mol. Its IUPAC name is 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69422440
• Molecular Formula: C28H30ClF3N4O5S
• Molecular Weight: 627.09 g/mol
• Exact Mass: 626.16
• IUPAC Name: 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1cccc2c(Cl)cccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClN4O3S.C2HF3O2/c1-30(17-13-19-9-11-20(12-10-19)26-28-15-16-29-26)25(32)14-18-31(2)35(33,34)24-8-4-5-21-22(24)6-3-7-23(21)27;3-2(4,5)1(6)7/h3-12H,13-18H2,1-2H3,(H,28,29);(H,6,7)
• InChIKey: WGJQZVMOZNEJSG-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.09
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid (CID 69422440) is 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1cccc2c(Cl)cccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?

The InChIKey is WGJQZVMOZNEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S.C2HF3O2/c1-30(17-13-19-9-11-20(12-10-19)26-28-15-16-29-26)25(32)14-18-31(2)35(33,34)24-8-4-5-21-22(24)6-3-7-23(21)27;3-2(4,5)1(6)7/h3-12H,13-18H2,1-2H3,(H,28,29);(H,6,7).

What are the key properties of 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid?

3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 627.09 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloronaphthalen-1-yl)sulfonyl-methylamino]-N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69422440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).