bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

C50H51Cl8N15O11S2 — CID 162220477

About bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (PubChem CID 162220477) has the molecular formula C50H51Cl8N15O11S2 and a molecular weight of 1385.81 g/mol. Its IUPAC name is bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• PubChem CID: 162220477
• Molecular Formula: C50H51Cl8N15O11S2
• Molecular Weight: 1385.81 g/mol
• Exact Mass: 1381.08
• IUPAC Name: bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• SMILES: CC(=O)c1cc(Cl)cnc1Cl.CC(O)c1cc(Cl)cnc1Cl.CC(O)c1cc(Cl)cnc1Cl.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(C)c2cc(Cl)cnc2Cl)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C18H19Cl2N7O4S.C11H13N5O4S.2C7H7Cl2NO.C7H5Cl2NO/c1-9-13(25-32(4,29)30)5-6-14(22-9)15-17(27(3)26-24-15)23-18(28)31-10(2)12-7-11(19)8-21-16(12)20;1-6-7(14-21(3,19)20)4-5-8(12-6)9-10(11(17)18)16(2)15-13-9;3*1-4(11)6-2-5(8)3-10-7(6)9/h5-8,10,25H,1-4H3,(H,23,28);4-5,14H,1-3H3,(H,17,18);2*2-4,11H,1H3;2-3H,1H3
• InChIKey: ZUAZAKNOEDAZIU-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 364.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1385.81
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The IUPAC name of bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (CID 162220477) is bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

What is the SMILES notation for bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The canonical SMILES for bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is CC(=O)c1cc(Cl)cnc1Cl.CC(O)c1cc(Cl)cnc1Cl.CC(O)c1cc(Cl)cnc1Cl.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(C)c2cc(Cl)cnc2Cl)ccc1NS(C)(=O)=O.

What is the InChIKey of bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The InChIKey is ZUAZAKNOEDAZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N7O4S.C11H13N5O4S.2C7H7Cl2NO.C7H5Cl2NO/c1-9-13(25-32(4,29)30)5-6-14(22-9)15-17(27(3)26-24-15)23-18(28)31-10(2)12-7-11(19)8-21-16(12)20;1-6-7(14-21(3,19)20)4-5-8(12-6)9-10(11(17)18)16(2)15-13-9;3*1-4(11)6-2-5(8)3-10-7(6)9/h5-8,10,25H,1-4H3,(H,23,28);4-5,14H,1-3H3,(H,17,18);2*2-4,11H,1H3;2-3H,1H3.

What are the key properties of bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid has a molecular weight of 1385.81 g/mol, XLogP of 11.30, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(2,5-dichloro-3-pyridinyl)ethanol);1-(2,5-dichloro-3-pyridinyl)ethanone;1-(2,5-dichloro-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 162220477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).