4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C28H31ClN6O5S — CID 135681927

About 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135681927) has the molecular formula C28H31ClN6O5S and a molecular weight of 599.11 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135681927
• Molecular Formula: C28H31ClN6O5S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.18
• IUPAC Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: Cc1cc(N2CCN(C(=O)CS(C)(=O)=O)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
• InChI: InChI=1S/C28H31ClN6O5S/c1-17-12-20(34-8-10-35(11-9-34)24(37)16-41(2,39)40)14-22-26(17)33-27(32-22)25-21(6-7-30-28(25)38)31-15-23(36)18-4-3-5-19(29)13-18/h3-7,12-14,23,36H,8-11,15-16H2,1-2H3,(H,32,33)(H2,30,31,38)
• InChIKey: ODKOFIIUMZVPOY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 151.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135681927) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is Cc1cc(N2CCN(C(=O)CS(C)(=O)=O)CC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12.

What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is ODKOFIIUMZVPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O5S/c1-17-12-20(34-8-10-35(11-9-34)24(37)16-41(2,39)40)14-22-26(17)33-27(32-22)25-21(6-7-30-28(25)38)31-15-23(36)18-4-3-5-19(29)13-18/h3-7,12-14,23,36H,8-11,15-16H2,1-2H3,(H,32,33)(H2,30,31,38).

What are the key properties of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 599.11 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfonylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135681927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).