4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one

C28H35ClN6O3S — CID 22727304

About 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one

4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one (PubChem CID 22727304) has the molecular formula C28H35ClN6O3S and a molecular weight of 571.15 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one.

Molecular Properties

• Compound Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
• PubChem CID: 22727304
• Molecular Formula: C28H35ClN6O3S
• Molecular Weight: 571.15 g/mol
• Exact Mass: 570.22
• IUPAC Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
• SMILES: CN(C)Cc1cc(N2CCC(N(C)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3=O)CC2)ccn1
• InChI: InChI=1S/C28H35ClN6O3S/c1-31(2)19-24-18-26(8-11-30-24)33-12-9-25(10-13-33)32(3)35-15-14-34(20-28(35)36)39(37,38)27-7-5-21-16-23(29)6-4-22(21)17-27/h4-8,11,16-18,25H,9-10,12-15,19-20H2,1-3H3
• InChIKey: VFJDLUWTZJVIHG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 80.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.15
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one?

The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one (CID 22727304) is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one.

What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one?

The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one is CN(C)Cc1cc(N2CCC(N(C)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3=O)CC2)ccn1.

What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one?

The InChIKey is VFJDLUWTZJVIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3S/c1-31(2)19-24-18-26(8-11-30-24)33-12-9-25(10-13-33)32(3)35-15-14-34(20-28(35)36)39(37,38)27-7-5-21-16-23(29)6-4-22(21)17-27/h4-8,11,16-18,25H,9-10,12-15,19-20H2,1-3H3.

What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one?

4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one has a molecular weight of 571.15 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one is sourced from PubChem (CID 22727304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).