4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide

C111H165BrN24O22S3 — CID 157348599

IUPAC4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=NS(=O)C(C)(C)C)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)S(N)=O.CC(N)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(NS(=O)C(C)(C)C)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C28H34N6O6.C19H34N4O3S.C18H30N4O3S.C15H26N4O2.C14H21N3O3.C13H9BrN2O4.C4H11NOS/c1-16(17-14-29-33(15-17)18-10-12-32(13-11-18)27(39)40-28(2,3)4)30-20-7-5-6-19-23(20)26(38)34(25(19)37)21-8-9-22(35)31-24(21)36;1-14(21-27(25)19(5,6)7)15-12-20-23(13-15)16-8-10-22(11-9-16)17(24)26-18(2,3)4;1-17(2,3)25-16(23)21-9-7-15(8-10-21)22-13-14(11-19-22)12-20-26(24)18(4,5)6;1-11(16)12-9-17-19(10-12)13-5-7-18(8-6-13)14(20)21-15(2,3)4;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-4(2,3)7(5)6/h5-7,14-16,18,21,30H,8-13H2,1-4H3,(H,31,35,36);12-14,16,21H,8-11H2,1-7H3;11-13,15H,7-10H2,1-6H3;9-11,13H,5-8,16H2,1-4H3;8-10,12H,4-7H2,1-3H3;1-3,8H,4-5H2,(H,15,17,18);5H2,1-3H3
InChIKeyBHGOKSLRURKHCP-UHFFFAOYSA-N
MW2363.79 g/mol
LogP15.93
Rot. Bonds17

About 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide

4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide (PubChem CID 157348599) has the molecular formula C111H165BrN24O22S3 and a molecular weight of 2363.79 g/mol. Its IUPAC name is 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
PubChem CID157348599
Molecular FormulaC111H165BrN24O22S3
Molecular Weight2363.79 g/mol
Exact Mass2361.09
IUPAC Name4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C=NS(=O)C(C)(C)C)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)S(N)=O.CC(N)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(NS(=O)C(C)(C)C)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C28H34N6O6.C19H34N4O3S.C18H30N4O3S.C15H26N4O2.C14H21N3O3.C13H9BrN2O4.C4H11NOS/c1-16(17-14-29-33(15-17)18-10-12-32(13-11-18)27(39)40-28(2,3)4)30-20-7-5-6-19-23(20)26(38)34(25(19)37)21-8-9-22(35)31-24(21)36;1-14(21-27(25)19(5,6)7)15-12-20-23(13-15)16-8-10-22(11-9-16)17(24)26-18(2,3)4;1-17(2,3)25-16(23)21-9-7-15(8-10-21)22-13-14(11-19-22)12-20-26(24)18(4,5)6;1-11(16)12-9-17-19(10-12)13-5-7-18(8-6-13)14(20)21-15(2,3)4;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-4(2,3)7(5)6/h5-7,14-16,18,21,30H,8-13H2,1-4H3,(H,31,35,36);12-14,16,21H,8-11H2,1-7H3;11-13,15H,7-10H2,1-6H3;9-11,13H,5-8,16H2,1-4H3;8-10,12H,4-7H2,1-3H3;1-3,8H,4-5H2,(H,15,17,18);5H2,1-3H3
InChIKeyBHGOKSLRURKHCP-UHFFFAOYSA-N
XLogP15.93
TPSA560.64 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002363.79
LogP ≤ 515.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The IUPAC name of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide (CID 157348599) is 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide.
What is the SMILES notation for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The canonical SMILES for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide is CC(C)(C)OC(=O)N1CCC(n2cc(C=NS(=O)C(C)(C)C)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)CC1.CC(C)(C)S(N)=O.CC(N)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(NS(=O)C(C)(C)C)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1.O=C1CCC(N2C(=O)c3cccc(Br)c3C2=O)C(=O)N1.
What is the InChIKey of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
The InChIKey is BHGOKSLRURKHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6.C19H34N4O3S.C18H30N4O3S.C15H26N4O2.C14H21N3O3.C13H9BrN2O4.C4H11NOS/c1-16(17-14-29-33(15-17)18-10-12-32(13-11-18)27(39)40-28(2,3)4)30-20-7-5-6-19-23(20)26(38)34(25(19)37)21-8-9-22(35)31-24(21)36;1-14(21-27(25)19(5,6)7)15-12-20-23(13-15)16-8-10-22(11-9-16)17(24)26-18(2,3)4;1-17(2,3)25-16(23)21-9-7-15(8-10-21)22-13-14(11-19-22)12-20-26(24)18(4,5)6;1-11(16)12-9-17-19(10-12)13-5-7-18(8-6-13)14(20)21-15(2,3)4;1-14(2,3)20-13(19)16-6-4-12(5-7-16)17-9-11(10-18)8-15-17;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;1-4(2,3)7(5)6/h5-7,14-16,18,21,30H,8-13H2,1-4H3,(H,31,35,36);12-14,16,21H,8-11H2,1-7H3;11-13,15H,7-10H2,1-6H3;9-11,13H,5-8,16H2,1-4H3;8-10,12H,4-7H2,1-3H3;1-3,8H,4-5H2,(H,15,17,18);5H2,1-3H3.
What are the key properties of 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide?
4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide has a molecular weight of 2363.79 g/mol, XLogP of 15.93, 17 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl 4-[4-(1-aminoethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(tert-butylsulfinylamino)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(tert-butylsulfinyliminomethyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157348599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).