ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate

C32H37ClN2O8S — CID 91411700

About ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate

ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate (PubChem CID 91411700) has the molecular formula C32H37ClN2O8S and a molecular weight of 645.17 g/mol. Its IUPAC name is ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
• PubChem CID: 91411700
• Molecular Formula: C32H37ClN2O8S
• Molecular Weight: 645.17 g/mol
• Exact Mass: 644.20
• IUPAC Name: ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1cccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H37ClN2O8S/c1-5-42-29(37)20-34-30(38)24-9-7-11-27(19-24)44(40,41)26-14-12-22(13-15-26)16-17-35(31(39)43-32(2,3)4)21-28(36)23-8-6-10-25(33)18-23/h6-15,18-19,28,36H,5,16-17,20-21H2,1-4H3,(H,34,38)
• InChIKey: ZECOGQWQONAETF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.17
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The IUPAC name of ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate (CID 91411700) is ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate is CCOC(=O)CNC(=O)c1cccc(S(=O)(=O)c2ccc(CCN(CC(O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

The InChIKey is ZECOGQWQONAETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O8S/c1-5-42-29(37)20-34-30(38)24-9-7-11-27(19-24)44(40,41)26-14-12-22(13-15-26)16-17-35(31(39)43-32(2,3)4)21-28(36)23-8-6-10-25(33)18-23/h6-15,18-19,28,36H,5,16-17,20-21H2,1-4H3,(H,34,38).

What are the key properties of ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate?

ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate has a molecular weight of 645.17 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate is sourced from PubChem (CID 91411700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).