(3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

C31H33N3O9S — CID 163312243

About (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

(3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (PubChem CID 163312243) has the molecular formula C31H33N3O9S and a molecular weight of 623.68 g/mol. Its IUPAC name is (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• PubChem CID: 163312243
• Molecular Formula: C31H33N3O9S
• Molecular Weight: 623.68 g/mol
• Exact Mass: 623.19
• IUPAC Name: (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
• SMILES: COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CCS(=O)(=O)c3ccccc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2
• InChI: InChI=1S/C31H33N3O9S/c1-40-23-12-21-13-24(14-23)42-19-29(35)32-16-20-8-9-22(15-27(20)41-2)43-28-18-34(17-26(28)33-31(21)37)30(36)10-11-44(38,39)25-6-4-3-5-7-25/h3-9,12-15,26,28H,10-11,16-19H2,1-2H3,(H,32,35)(H,33,37)/t26-,28-/m0/s1
• InChIKey: OGAXJKPLXVTICO-XCZPVHLTSA-N
• XLogP: 1.96
• TPSA: 149.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.68
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The IUPAC name of (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione (CID 163312243) is (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione.

What is the SMILES notation for (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The canonical SMILES for (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is COc1cc2cc(c1)C(=O)N[C@H]1CN(C(=O)CCS(=O)(=O)c3ccccc3)C[C@@H]1Oc1ccc(c(OC)c1)CNC(=O)CO2.

What is the InChIKey of (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

The InChIKey is OGAXJKPLXVTICO-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H33N3O9S/c1-40-23-12-21-13-24(14-23)42-19-29(35)32-16-20-8-9-22(15-27(20)41-2)43-28-18-34(17-26(28)33-31(21)37)30(36)10-11-44(38,39)25-6-4-3-5-7-25/h3-9,12-15,26,28H,10-11,16-19H2,1-2H3,(H,32,35)(H,33,37)/t26-,28-/m0/s1.

What are the key properties of (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione?

(3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione has a molecular weight of 623.68 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[3-(benzenesulfonyl)propanoyl]-12,21-dimethoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione is sourced from PubChem (CID 163312243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).