tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride

C47H61ClN12O8S2 — CID 157253869

About tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride

tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride (PubChem CID 157253869) has the molecular formula C47H61ClN12O8S2 and a molecular weight of 1021.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride
• PubChem CID: 157253869
• Molecular Formula: C47H61ClN12O8S2
• Molecular Weight: 1021.67 g/mol
• Exact Mass: 1020.39
• IUPAC Name: tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)Cl)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)nc(C)n3n2)c1.Cc1nc(C)n2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2n1
• InChI: InChI=1S/C21H26N6O3S.C17H25N5O2.C9H10ClNO3S/c1-13-8-9-17(25-31(4,29)30)16(11-13)21(28)26-10-6-5-7-19(26)18-12-20-23-14(2)22-15(3)27(20)24-18;1-11-18-12(2)22-15(19-11)10-13(20-22)14-8-6-7-9-21(14)16(23)24-17(3,4)5;1-6-3-4-8(11-15(2,13)14)7(5-6)9(10)12/h8-9,11-12,19,25H,5-7,10H2,1-4H3;10,14H,6-9H2,1-5H3;3-5,11H,1-2H3/t19-;14-;/m00./s1
• InChIKey: AWQPNQVIXDWEEZ-OHJBANLZSA-N
• XLogP: 7.74
• TPSA: 245.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.67
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride?

The IUPAC name of tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride (CID 157253869) is tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride.

What is the SMILES notation for tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride?

The canonical SMILES for tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride is Cc1ccc(NS(C)(=O)=O)c(C(=O)Cl)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)nc(C)n3n2)c1.Cc1nc(C)n2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2n1.

What is the InChIKey of tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride?

The InChIKey is AWQPNQVIXDWEEZ-OHJBANLZSA-N. The full InChI is InChI=1S/C21H26N6O3S.C17H25N5O2.C9H10ClNO3S/c1-13-8-9-17(25-31(4,29)30)16(11-13)21(28)26-10-6-5-7-19(26)18-12-20-23-14(2)22-15(3)27(20)24-18;1-11-18-12(2)22-15(19-11)10-13(20-22)14-8-6-7-9-21(14)16(23)24-17(3,4)5;1-6-3-4-8(11-15(2,13)14)7(5-6)9(10)12/h8-9,11-12,19,25H,5-7,10H2,1-4H3;10,14H,6-9H2,1-5H3;3-5,11H,1-2H3/t19-;14-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride?

tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride has a molecular weight of 1021.67 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride is sourced from PubChem (CID 157253869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).