1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid

C48H56Cl2N12O9S2 — CID 160569041

About 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid

1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid (PubChem CID 160569041) has the molecular formula C48H56Cl2N12O9S2 and a molecular weight of 1080.09 g/mol. Its IUPAC name is 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid.

Molecular Properties

• Compound Name: 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid
• PubChem CID: 160569041
• Molecular Formula: C48H56Cl2N12O9S2
• Molecular Weight: 1080.09 g/mol
• Exact Mass: 1078.31
• IUPAC Name: 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid
• SMILES: CS(=O)(=O)c1ccc(C(=O)O)cc1.Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3N)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1
• InChI: InChI=1S/C24H27ClN6O4S.C16H21ClN6O.C8H8O4S/c1-16-12-17(2)31(28-16)15-22(32)29-8-10-30(11-9-29)23-21(13-19(25)14-26-23)27-24(33)18-4-6-20(7-5-18)36(3,34)35;1-11-7-12(2)23(20-11)10-15(24)21-3-5-22(6-4-21)16-14(18)8-13(17)9-19-16;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,33);7-9H,3-6,10,18H2,1-2H3;2-5H,1H3,(H,9,10)
• InChIKey: RAHRSEQHDFWSNS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 269.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.09
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid?

The IUPAC name of 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid (CID 160569041) is 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid.

What is the SMILES notation for 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid?

The canonical SMILES for 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(C(=O)O)cc1.Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3N)CC2)n1.Cc1cc(C)n(CC(=O)N2CCN(c3ncc(Cl)cc3NC(=O)c3ccc(S(C)(=O)=O)cc3)CC2)n1.

What is the InChIKey of 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid?

The InChIKey is RAHRSEQHDFWSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S.C16H21ClN6O.C8H8O4S/c1-16-12-17(2)31(28-16)15-22(32)29-8-10-30(11-9-29)23-21(13-19(25)14-26-23)27-24(33)18-4-6-20(7-5-18)36(3,34)35;1-11-7-12(2)23(20-11)10-15(24)21-3-5-22(6-4-21)16-14(18)8-13(17)9-19-16;1-13(11,12)7-4-2-6(3-5-7)8(9)10/h4-7,12-14H,8-11,15H2,1-3H3,(H,27,33);7-9H,3-6,10,18H2,1-2H3;2-5H,1H3,(H,9,10).

What are the key properties of 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid?

1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid has a molecular weight of 1080.09 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-amino-5-chloro-2-pyridinyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone;N-[5-chloro-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-3-pyridinyl]-4-methylsulfonylbenzamide;4-methylsulfonylbenzoic acid is sourced from PubChem (CID 160569041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).