2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide

C68H84N2O13S2 — CID 11643845

About 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide

2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide (PubChem CID 11643845) has the molecular formula C68H84N2O13S2 and a molecular weight of 1201.55 g/mol. Its IUPAC name is 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide.

Molecular Properties

• Compound Name: 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide
• PubChem CID: 11643845
• Molecular Formula: C68H84N2O13S2
• Molecular Weight: 1201.55 g/mol
• Exact Mass: 1200.54
• IUPAC Name: 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-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(c1OCCOCCOCCOCCO3)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C68H84N2O13S2/c1-65(2,3)53-35-45-31-49-39-55(67(7,8)9)41-51(63(49)82-43-59(71)69-84(73,74)57-19-15-13-16-20-57)33-47-37-54(66(4,5)6)38-48-34-52-42-56(68(10,11)12)40-50(64(52)83-44-60(72)70-85(75,76)58-21-17-14-18-22-58)32-46(36-53)61(45)80-29-27-78-25-23-77-24-26-79-28-30-81-62(47)48/h13-22,35-42H,23-34,43-44H2,1-12H3,(H,69,71)(H,70,72)
• InChIKey: BOUNWXOTTBUCAX-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 191.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.55
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide?

The IUPAC name of 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide (CID 11643845) is 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide.

What is the SMILES notation for 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide?

The canonical SMILES for 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-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(c1OCCOCCOCCOCCO3)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NS(=O)(=O)c1ccccc1)C2.

What is the InChIKey of 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide?

The InChIKey is BOUNWXOTTBUCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H84N2O13S2/c1-65(2,3)53-35-45-31-49-39-55(67(7,8)9)41-51(63(49)82-43-59(71)69-84(73,74)57-19-15-13-16-20-57)33-47-37-54(66(4,5)6)38-48-34-52-42-56(68(10,11)12)40-50(64(52)83-44-60(72)70-85(75,76)58-21-17-14-18-22-58)32-46(36-53)61(45)80-29-27-78-25-23-77-24-26-79-28-30-81-62(47)48/h13-22,35-42H,23-34,43-44H2,1-12H3,(H,69,71)(H,70,72).

What are the key properties of 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide?

2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide has a molecular weight of 1201.55 g/mol, XLogP of 11.14, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[41-[2-(benzenesulfonamido)-2-oxoethoxy]-19,25,31,36-tetratert-butyl-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]-N-(benzenesulfonyl)acetamide is sourced from PubChem (CID 11643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).