5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride

C118H156BrClN12O31S5 — CID 160746718

About 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride

5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride (PubChem CID 160746718) has the molecular formula C118H156BrClN12O31S5 and a molecular weight of 2514.29 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride.

Molecular Properties

• Compound Name: 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride
• PubChem CID: 160746718
• Molecular Formula: C118H156BrClN12O31S5
• Molecular Weight: 2514.29 g/mol
• Exact Mass: 2510.85
• IUPAC Name: 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3c(c2)CCCO3)C1.Cc1cc(Br)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)cc32)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc32)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCNC4)cc32)cnc1S(C)(=O)=O.O=C(Cl)C1CCOCC1.Oc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C25H31N3O6S.C24H31N3O6S.C19H23N3O4S.C18H25NO4.C10H19NO5S.C9H10O2.C7H8BrNO2S.C6H9ClO2/c1-17-13-19(15-26-24(17)35(2,30)31)28-9-12-33-23-4-3-20(14-22(23)28)34-21-5-8-27(16-21)25(29)18-6-10-32-11-7-18;1-16-12-17(14-25-22(16)34(5,29)30)27-10-11-31-21-7-6-18(13-20(21)27)32-19-8-9-26(15-19)23(28)33-24(2,3)4;1-13-9-14(11-21-19(13)27(2,23)24)22-7-8-25-18-4-3-15(10-17(18)22)26-16-5-6-20-12-16;1-18(2,3)23-17(20)19-9-8-15(12-19)22-14-6-7-16-13(11-14)5-4-10-21-16;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;10-8-3-4-9-7(6-8)2-1-5-11-9;1-5-3-6(8)4-9-7(5)12(2,10)11;7-6(8)5-1-3-9-4-2-5/h3-4,13-15,18,21H,5-12,16H2,1-2H3;6-7,12-14,19H,8-11,15H2,1-5H3;3-4,9-11,16,20H,5-8,12H2,1-2H3;6-7,11,15H,4-5,8-10,12H2,1-3H3;8H,5-7H2,1-4H3;3-4,6,10H,1-2,5H2;3-4H,1-2H3;5H,1-4H2/t21-;19-;16-;15-;8-;;;/m00001.../s1
• InChIKey: RWGYEZAPWAXTGJ-XPWFVPDWSA-N
• XLogP: 17.33
• TPSA: 501.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2514.29
LogP ≤ 5	17.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride?

The IUPAC name of 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride (CID 160746718) is 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride.

What is the SMILES notation for 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride?

The canonical SMILES for 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride is CC(C)(C)OC(=O)N1CC[C@@H](OS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3c(c2)CCCO3)C1.Cc1cc(Br)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)cc32)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)cc32)cnc1S(C)(=O)=O.Cc1cc(N2CCOc3ccc(O[C@H]4CCNC4)cc32)cnc1S(C)(=O)=O.O=C(Cl)C1CCOCC1.Oc1ccc2c(c1)CCCO2.

What is the InChIKey of 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride?

The InChIKey is RWGYEZAPWAXTGJ-XPWFVPDWSA-N. The full InChI is InChI=1S/C25H31N3O6S.C24H31N3O6S.C19H23N3O4S.C18H25NO4.C10H19NO5S.C9H10O2.C7H8BrNO2S.C6H9ClO2/c1-17-13-19(15-26-24(17)35(2,30)31)28-9-12-33-23-4-3-20(14-22(23)28)34-21-5-8-27(16-21)25(29)18-6-10-32-11-7-18;1-16-12-17(14-25-22(16)34(5,29)30)27-10-11-31-21-7-6-18(13-20(21)27)32-19-8-9-26(15-19)23(28)33-24(2,3)4;1-13-9-14(11-21-19(13)27(2,23)24)22-7-8-25-18-4-3-15(10-17(18)22)26-16-5-6-20-12-16;1-18(2,3)23-17(20)19-9-8-15(12-19)22-14-6-7-16-13(11-14)5-4-10-21-16;1-10(2,3)15-9(12)11-6-5-8(7-11)16-17(4,13)14;10-8-3-4-9-7(6-8)2-1-5-11-9;1-5-3-6(8)4-9-7(5)12(2,10)11;7-6(8)5-1-3-9-4-2-5/h3-4,13-15,18,21H,5-12,16H2,1-2H3;6-7,12-14,19H,8-11,15H2,1-5H3;3-4,9-11,16,20H,5-8,12H2,1-2H3;6-7,11,15H,4-5,8-10,12H2,1-3H3;8H,5-7H2,1-4H3;3-4,6,10H,1-2,5H2;3-4H,1-2H3;5H,1-4H2/t21-;19-;16-;15-;8-;;;/m00001.../s1.

What are the key properties of 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride?

5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride has a molecular weight of 2514.29 g/mol, XLogP of 17.33, 19 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methyl-2-methylsulfonylpyridine;tert-butyl (3S)-3-(3,4-dihydro-2H-chromen-6-yloxy)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypyrrolidine-1-carboxylate;3,4-dihydro-2H-chromen-6-ol;[(3S)-3-[[4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone;4-(5-methyl-6-methylsulfonyl-3-pyridinyl)-6-[(3S)-pyrrolidin-3-yl]oxy-2,3-dihydro-1,4-benzoxazine;oxane-4-carbonyl chloride is sourced from PubChem (CID 160746718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).