tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide

C45H49N11O8S4 — CID 157265044

About tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide

tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 157265044) has the molecular formula C45H49N11O8S4 and a molecular weight of 1000.22 g/mol. Its IUPAC name is tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
• PubChem CID: 157265044
• Molecular Formula: C45H49N11O8S4
• Molecular Weight: 1000.22 g/mol
• Exact Mass: 999.26
• IUPAC Name: tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.CCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1
• InChI: InChI=1S/C27H32N6O6S2.C18H17N5O2S2/c1-8-41(36,37)31-19-11-9-10-17(14-19)22-29-30-23(40-22)32(24(34)38-26(2,3)4)20-12-13-21-18(15-20)16-28-33(21)25(35)39-27(5,6)7;1-2-27(24,25)23-16-5-3-4-12(8-16)17-21-22-18(26-17)20-15-7-6-13-10-19-11-14(13)9-15/h9-16,31H,8H2,1-7H3;3-9,11,23H,2,10H2,1H3,(H,20,22)
• InChIKey: AXWZRHVJXOUVJJ-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 241.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.22
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?

The IUPAC name of tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide (CID 157265044) is tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?

The canonical SMILES for tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3)s2)c1.CCS(=O)(=O)Nc1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.

What is the InChIKey of tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?

The InChIKey is AXWZRHVJXOUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O6S2.C18H17N5O2S2/c1-8-41(36,37)31-19-11-9-10-17(14-19)22-29-30-23(40-22)32(24(34)38-26(2,3)4)20-12-13-21-18(15-20)16-28-33(21)25(35)39-27(5,6)7;1-2-27(24,25)23-16-5-3-4-12(8-16)17-21-22-18(26-17)20-15-7-6-13-10-19-11-14(13)9-15/h9-16,31H,8H2,1-7H3;3-9,11,23H,2,10H2,1H3,(H,20,22).

What are the key properties of tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide?

tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 1000.22 g/mol, XLogP of 9.82, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-[3-(ethylsulfonylamino)phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 157265044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).