tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane

C66H92F2N7O15PS4 — CID 159815209

About tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane

tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane (PubChem CID 159815209) has the molecular formula C66H92F2N7O15PS4 and a molecular weight of 1420.73 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane
• PubChem CID: 159815209
• Molecular Formula: C66H92F2N7O15PS4
• Molecular Weight: 1420.73 g/mol
• Exact Mass: 1419.52
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane
• SMILES: C.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nc3ccccc3s2)OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O.P
• InChI: InChI=1S/C29H40FN3O6S.C20H27NO6S2.C16H18FN3O3S.CH4.H3P/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36;1-19(2,3)27-17(22)11-13-10-14(26-20(4,5)25-13)12-29(23,24)18-21-15-8-6-7-9-16(15)28-18;1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23;;/h10-15,18,21-22H,16-17H2,1-9H3;6-9,13-14H,10-12H2,1-5H3;5-10H,1-4H3;1H4;1H3/b15-14+;;;;/t21-,22-;13-,14+;;;/m11.../s1
• InChIKey: NLNMFLZAQVAPDD-GUXXYHGASA-N
• XLogP: 12.48
• TPSA: 279.94 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.73
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane (CID 159815209) is tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane is C.CC(C)(C)OC(=O)C[C@H]1C[C@@H](CS(=O)(=O)c2nc3ccccc3s2)OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O.P.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane?

The InChIKey is NLNMFLZAQVAPDD-GUXXYHGASA-N. The full InChI is InChI=1S/C29H40FN3O6S.C20H27NO6S2.C16H18FN3O3S.CH4.H3P/c1-18(2)25-23(15-14-21-16-22(38-29(6,7)37-21)17-24(34)39-28(3,4)5)26(19-10-12-20(30)13-11-19)32-27(31-25)33(8)40(9,35)36;1-19(2,3)27-17(22)11-13-10-14(26-20(4,5)25-13)12-29(23,24)18-21-15-8-6-7-9-16(15)28-18;1-10(2)14-13(9-21)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)24(4,22)23;;/h10-15,18,21-22H,16-17H2,1-9H3;6-9,13-14H,10-12H2,1-5H3;5-10H,1-4H3;1H4;1H3/b15-14+;;;;/t21-,22-;13-,14+;;;/m11.../s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane?

tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane has a molecular weight of 1420.73 g/mol, XLogP of 12.48, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane;phosphane is sourced from PubChem (CID 159815209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).