[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane

C115H154Br4ClF7N8O32S5 — CID 159922776

About [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane (PubChem CID 159922776) has the molecular formula C115H154Br4ClF7N8O32S5 and a molecular weight of 2808.91 g/mol. Its IUPAC name is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane.

Molecular Properties

• Compound Name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane
• PubChem CID: 159922776
• Molecular Formula: C115H154Br4ClF7N8O32S5
• Molecular Weight: 2808.91 g/mol
• Exact Mass: 2802.56
• IUPAC Name: [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane
• SMILES: CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(C[C@H]1COC(C)(C)O1)C(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC[C@H]1COC(C)(C)O1.CC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COS(=O)(=O)C(F)(F)F)O1.CCOC(=O)CC(=O)Cl.CCOC(=O)CC(=O)N(C[C@H]1COC(C)(C)O1)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.S.S.S.S
• InChI: InChI=1S/C27H32BrFN2O7.C27H34BrFN2O6.C22H26BrFN2O4.C21H24BrFN2O4.C7H11F3O5S.C6H12O3.C5H7ClO3.4H2S/c1-6-35-22(33)12-21(32)31(14-20-15-36-27(4,5)38-20)25-23(28)18(11-17-7-9-19(29)10-8-17)13-30-24(25)26(34)37-16(2)3;1-16(2)35-24(32)22-23(21(28)18(13-30-22)12-17-8-10-19(29)11-9-17)31(25(33)37-26(3,4)5)14-20-15-34-27(6,7)36-20;1-13(2)29-21(27)20-19(26-11-17-12-28-22(3,4)30-17)18(23)15(10-25-20)9-14-5-7-16(24)8-6-14;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;1-6(2)8-4-5(3-7)9-6;1-2-9-5(8)3-4(6)7;;;;/h7-10,13,16,20H,6,11-12,14-15H2,1-5H3;8-11,13,16,20H,12,14-15H2,1-7H3;5-8,10,13,17,26H,9,11-12H2,1-4H3;6-9,11-12H,10H2,1-5H3,(H,25,27);5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;2-3H2,1H3;4*1H2/t2*20-;17-;;2*5-;;;;;/m000.10...../s1
• InChIKey: NYPVSQHVELGLRE-VUKTXRPDSA-N
• XLogP: 23.09
• TPSA: 482.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 37
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2808.91
LogP ≤ 5	23.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane?

The IUPAC name of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane (CID 159922776) is [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane.

What is the SMILES notation for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane?

The canonical SMILES for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane is CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1N(C[C@H]1COC(C)(C)O1)C(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC(=O)OC(C)(C)C.CC(C)OC(=O)c1ncc(Cc2ccc(F)cc2)c(Br)c1NC[C@H]1COC(C)(C)O1.CC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COS(=O)(=O)C(F)(F)F)O1.CCOC(=O)CC(=O)Cl.CCOC(=O)CC(=O)N(C[C@H]1COC(C)(C)O1)c1c(C(=O)OC(C)C)ncc(Cc2ccc(F)cc2)c1Br.S.S.S.S.

What is the InChIKey of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane?

The InChIKey is NYPVSQHVELGLRE-VUKTXRPDSA-N. The full InChI is InChI=1S/C27H32BrFN2O7.C27H34BrFN2O6.C22H26BrFN2O4.C21H24BrFN2O4.C7H11F3O5S.C6H12O3.C5H7ClO3.4H2S/c1-6-35-22(33)12-21(32)31(14-20-15-36-27(4,5)38-20)25-23(28)18(11-17-7-9-19(29)10-8-17)13-30-24(25)26(34)37-16(2)3;1-16(2)35-24(32)22-23(21(28)18(13-30-22)12-17-8-10-19(29)11-9-17)31(25(33)37-26(3,4)5)14-20-15-34-27(6,7)36-20;1-13(2)29-21(27)20-19(26-11-17-12-28-22(3,4)30-17)18(23)15(10-25-20)9-14-5-7-16(24)8-6-14;1-12(2)28-19(26)18-17(25-20(27)29-21(3,4)5)16(22)14(11-24-18)10-13-6-8-15(23)9-7-13;1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;1-6(2)8-4-5(3-7)9-6;1-2-9-5(8)3-4(6)7;;;;/h7-10,13,16,20H,6,11-12,14-15H2,1-5H3;8-11,13,16,20H,12,14-15H2,1-7H3;5-8,10,13,17,26H,9,11-12H2,1-4H3;6-9,11-12H,10H2,1-5H3,(H,25,27);5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;2-3H2,1H3;4*1H2/t2*20-;17-;;2*5-;;;;;/m000.10...../s1.

What are the key properties of [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane?

[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane has a molecular weight of 2808.91 g/mol, XLogP of 23.09, 36 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;ethyl 3-chloro-3-oxopropanoate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate;propan-2-yl 4-bromo-5-[(4-fluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate;sulfane is sourced from PubChem (CID 159922776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).