5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

C51H57Cl4N15O11S2 — CID 157382135

About 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (PubChem CID 157382135) has the molecular formula C51H57Cl4N15O11S2 and a molecular weight of 1262.06 g/mol. Its IUPAC name is 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• PubChem CID: 157382135
• Molecular Formula: C51H57Cl4N15O11S2
• Molecular Weight: 1262.06 g/mol
• Exact Mass: 1259.26
• IUPAC Name: 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• SMILES: Cc1ncc(Cl)cc1C(C)O.Cc1ncc(Cl)cc1C(C)O.Cc1ncc(Cl)cc1C(C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C.Cc1ncc(Cl)cc1C=O.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1C(=O)O
• InChI: InChI=1S/C18H20ClN7O4S.C10H11N5O4S.2C8H10ClNO.C7H6ClNO/c1-10-14(7-12(19)8-20-10)11(2)30-18(27)22-17-16(23-25-26(17)3)15-6-5-13(9-21-15)24-31(4,28)29;1-15-9(10(16)17)8(12-14-15)7-4-3-6(5-11-7)13-20(2,18)19;2*1-5-8(6(2)11)3-7(9)4-10-5;1-5-6(4-10)2-7(8)3-9-5/h5-9,11,24H,1-4H3,(H,22,27);3-5,13H,1-2H3,(H,16,17);2*3-4,6,11H,1-2H3;2-4H,1H3
• InChIKey: BKZVNCBEMKXZEJ-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 364.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.06
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (CID 157382135) is 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

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

The canonical SMILES for 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is Cc1ncc(Cl)cc1C(C)O.Cc1ncc(Cl)cc1C(C)O.Cc1ncc(Cl)cc1C(C)OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C.Cc1ncc(Cl)cc1C=O.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1C(=O)O.

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

The InChIKey is BKZVNCBEMKXZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O4S.C10H11N5O4S.2C8H10ClNO.C7H6ClNO/c1-10-14(7-12(19)8-20-10)11(2)30-18(27)22-17-16(23-25-26(17)3)15-6-5-13(9-21-15)24-31(4,28)29;1-15-9(10(16)17)8(12-14-15)7-4-3-6(5-11-7)13-20(2,18)19;2*1-5-8(6(2)11)3-7(9)4-10-5;1-5-6(4-10)2-7(8)3-9-5/h5-9,11,24H,1-4H3,(H,22,27);3-5,13H,1-2H3,(H,16,17);2*3-4,6,11H,1-2H3;2-4H,1H3.

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

5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid has a molecular weight of 1262.06 g/mol, XLogP of 8.91, 13 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methylpyridine-3-carbaldehyde;bis(1-(5-chloro-2-methyl-3-pyridinyl)ethanol);1-(5-chloro-2-methyl-3-pyridinyl)ethyl N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 157382135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).