(3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

C31H32FN3O8S — CID 169415628

About (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione

(3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (PubChem CID 169415628) has the molecular formula C31H32FN3O8S and a molecular weight of 625.68 g/mol. Its IUPAC name is (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• PubChem CID: 169415628
• Molecular Formula: C31H32FN3O8S
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.19
• IUPAC Name: (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCS(=O)(=O)c3ccccc3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O
• InChI: InChI=1S/C31H32FN3O8S/c1-41-27-8-7-21-15-28(27)42-19-29(36)34-25-18-35(30(37)10-12-44(39,40)24-5-3-2-4-6-24)11-9-26(25)43-23-14-20(13-22(32)16-23)17-33-31(21)38/h2-8,13-16,25-26H,9-12,17-19H2,1H3,(H,33,38)(H,34,36)/t25-,26+/m1/s1
• InChIKey: SNVQTKYQKVRUMH-FTJBHMTQSA-N
• XLogP: 2.49
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione (CID 169415628) is (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCS(=O)(=O)c3ccccc3)CC[C@@H]1Oc1cc(F)cc(c1)CNC2=O.

What is the InChIKey of (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

The InChIKey is SNVQTKYQKVRUMH-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H32FN3O8S/c1-41-27-8-7-21-15-28(27)42-19-29(36)34-25-18-35(30(37)10-12-44(39,40)24-5-3-2-4-6-24)11-9-26(25)43-23-14-20(13-22(32)16-23)17-33-31(21)38/h2-8,13-16,25-26H,9-12,17-19H2,1H3,(H,33,38)(H,34,36)/t25-,26+/m1/s1.

What are the key properties of (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione?

(3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione has a molecular weight of 625.68 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R)-6-[3-(benzenesulfonyl)propanoyl]-23-fluoro-14-methoxy-2,12-dioxa-6,9,19-triazatetracyclo[19.3.1.113,17.03,8]hexacosa-1(24),13,15,17(26),21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 169415628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).