4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

C32H37N5O7S — CID 172883709

About 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide

4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (PubChem CID 172883709) has the molecular formula C32H37N5O7S and a molecular weight of 635.74 g/mol. Its IUPAC name is 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• PubChem CID: 172883709
• Molecular Formula: C32H37N5O7S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.24
• IUPAC Name: 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4cccnc4)NC3=O)O2)cc1
• InChI: InChI=1S/C32H37N5O7S/c33-45(41,42)25-7-3-21(4-8-25)22-5-9-26-29(14-22)43-13-11-24-6-10-28(38)30(44-24)17-35-32(40)27-15-23(36-31(26)39)19-37(27)18-20-2-1-12-34-16-20/h1-5,7-9,12,14,16,23-24,27-28,30,38H,6,10-11,13,15,17-19H2,(H,35,40)(H,36,39)(H2,33,41,42)/t23-,24-,27-,28-,30+/m0/s1
• InChIKey: FZVJNLKESCTIHV-RIDAGPSNSA-N
• XLogP: 1.58
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The IUPAC name of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide (CID 172883709) is 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The canonical SMILES for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[C@@H](CN4Cc4cccnc4)NC3=O)O2)cc1.

What is the InChIKey of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

The InChIKey is FZVJNLKESCTIHV-RIDAGPSNSA-N. The full InChI is InChI=1S/C32H37N5O7S/c33-45(41,42)25-7-3-21(4-8-25)22-5-9-26-29(14-22)43-13-11-24-6-10-28(38)30(44-24)17-35-32(40)27-15-23(36-31(26)39)19-37(27)18-20-2-1-12-34-16-20/h1-5,7-9,12,14,16,23-24,27-28,30,38H,6,10-11,13,15,17-19H2,(H,35,40)(H,36,39)(H2,33,41,42)/t23-,24-,27-,28-,30+/m0/s1.

What are the key properties of 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide?

4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide has a molecular weight of 635.74 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-6-(pyridin-3-ylmethyl)-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 172883709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).