2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide

C64H76N2O10S3 — CID 102388656

About 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide

2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide (PubChem CID 102388656) has the molecular formula C64H76N2O10S3 and a molecular weight of 1129.52 g/mol. Its IUPAC name is 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide.

Molecular Properties

• Compound Name: 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide
• PubChem CID: 102388656
• Molecular Formula: C64H76N2O10S3
• Molecular Weight: 1129.52 g/mol
• Exact Mass: 1128.47
• IUPAC Name: 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide
• SMILES: CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCSCCO3)C2
• InChI: InChI=1S/C64H76N2O10S3/c1-61(2,3)49-31-41-27-42-32-50(62(4,5)6)34-44-29-46-36-52(64(10,11)12)38-48(60(46)76-40-56(68)66-79(71,72)54-21-17-14-18-22-54)30-47-37-51(63(7,8)9)35-45(28-43(33-49)57(41)73-23-25-77-26-24-74-58(42)44)59(47)75-39-55(67)65-78(69,70)53-19-15-13-16-20-53/h13-22,31-38H,23-30,39-40H2,1-12H3,(H,65,67)(H,66,68)
• InChIKey: LNASPZWCWXPWLT-UHFFFAOYSA-N
• XLogP: 11.83
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.52
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide?

The IUPAC name of 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide (CID 102388656) is 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide.

What is the SMILES notation for 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide?

The canonical SMILES for 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide is CC(C)(C)c1cc2c3c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)Cc1cc(C(C)(C)C)cc(c1OCCSCCO3)C2.

What is the InChIKey of 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide?

The InChIKey is LNASPZWCWXPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N2O10S3/c1-61(2,3)49-31-41-27-42-32-50(62(4,5)6)34-44-29-46-36-52(64(10,11)12)38-48(60(46)76-40-56(68)66-79(71,72)54-21-17-14-18-22-54)30-47-37-51(63(7,8)9)35-45(28-43(33-49)57(41)73-23-25-77-26-24-74-58(42)44)59(47)75-39-55(67)65-78(69,70)53-19-15-13-16-20-53/h13-22,31-38H,23-30,39-40H2,1-12H3,(H,65,67)(H,66,68).

What are the key properties of 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide?

2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide has a molecular weight of 1129.52 g/mol, XLogP of 11.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[35-[2-(benzenesulfonamido)-2-oxoethoxy]-3,9,15,21-tetratert-butyl-25,31-dioxa-28-thiahexacyclo[21.9.1.17,11.113,17.05,32.019,24]pentatriaconta-1(32),2,4,7(35),8,10,13,15,17(34),19,21,23-dodecaen-34-yl]oxy]-N-(benzenesulfonyl)acetamide is sourced from PubChem (CID 102388656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).