tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate

C35H38ClN3O6S2 — CID 139674040

About tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate

tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate (PubChem CID 139674040) has the molecular formula C35H38ClN3O6S2 and a molecular weight of 696.29 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
• PubChem CID: 139674040
• Molecular Formula: C35H38ClN3O6S2
• Molecular Weight: 696.29 g/mol
• Exact Mass: 695.19
• IUPAC Name: tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate
• SMILES: CC(C)c1csc(C=Cc2cccc(C(=O)Nc3cc(CCNS(=O)(=O)c4ccc(Cl)cc4)ccc3OCC(=O)OC(C)(C)C)c2)n1
• InChI: InChI=1S/C35H38ClN3O6S2/c1-23(2)30-22-46-32(38-30)16-10-24-7-6-8-26(19-24)34(41)39-29-20-25(9-15-31(29)44-21-33(40)45-35(3,4)5)17-18-37-47(42,43)28-13-11-27(36)12-14-28/h6-16,19-20,22-23,37H,17-18,21H2,1-5H3,(H,39,41)
• InChIKey: WKEZKMPNFLQMMN-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.29
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate (CID 139674040) is tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate is CC(C)c1csc(C=Cc2cccc(C(=O)Nc3cc(CCNS(=O)(=O)c4ccc(Cl)cc4)ccc3OCC(=O)OC(C)(C)C)c2)n1.

What is the InChIKey of tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

The InChIKey is WKEZKMPNFLQMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O6S2/c1-23(2)30-22-46-32(38-30)16-10-24-7-6-8-26(19-24)34(41)39-29-20-25(9-15-31(29)44-21-33(40)45-35(3,4)5)17-18-37-47(42,43)28-13-11-27(36)12-14-28/h6-16,19-20,22-23,37H,17-18,21H2,1-5H3,(H,39,41).

What are the key properties of tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate?

tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate has a molecular weight of 696.29 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-2-[[3-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 139674040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).