4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide

C32H36N4O9S — CID 164693586

About 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide

4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide (PubChem CID 164693586) has the molecular formula C32H36N4O9S and a molecular weight of 652.73 g/mol. Its IUPAC name is 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
• PubChem CID: 164693586
• Molecular Formula: C32H36N4O9S
• Molecular Weight: 652.73 g/mol
• Exact Mass: 652.22
• IUPAC Name: 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
• SMILES: CCCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(c(OC)c4)O[C@H]3C2)cc1
• InChI: InChI=1S/C32H36N4O9S/c1-4-13-34-46(40,41)23-9-6-21(7-10-23)32(39)36-17-24-29(18-36)45-26-11-5-20(14-27(26)43-3)16-33-30(37)19-44-28-15-22(31(38)35-24)8-12-25(28)42-2/h5-12,14-15,24,29,34H,4,13,16-19H2,1-3H3,(H,33,37)(H,35,38)/t24-,29-/m0/s1
• InChIKey: AKNGXAJRJSGFRF-OUTSHDOLSA-N
• XLogP: 2.10
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.73
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide?

The IUPAC name of 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide (CID 164693586) is 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide.

What is the SMILES notation for 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide?

The canonical SMILES for 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H]3NC(=O)c4ccc(OC)c(c4)OCC(=O)NCc4ccc(c(OC)c4)O[C@H]3C2)cc1.

What is the InChIKey of 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide?

The InChIKey is AKNGXAJRJSGFRF-OUTSHDOLSA-N. The full InChI is InChI=1S/C32H36N4O9S/c1-4-13-34-46(40,41)23-9-6-21(7-10-23)32(39)36-17-24-29(18-36)45-26-11-5-20(14-27(26)43-3)16-33-30(37)19-44-28-15-22(31(38)35-24)8-12-25(28)42-2/h5-12,14-15,24,29,34H,4,13,16-19H2,1-3H3,(H,33,37)(H,35,38)/t24-,29-/m0/s1.

What are the key properties of 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide?

4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide has a molecular weight of 652.73 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 164693586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).