(3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C27H35N5O6S — CID 164693544

About (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164693544) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• PubChem CID: 164693544
• Molecular Formula: C27H35N5O6S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
• SMILES: Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(S(=O)(=O)N3CCN(C)CC3)C[C@@H]1NC2=O
• InChI: InChI=1S/C27H35N5O6S/c1-19-3-6-21-15-25(19)37-18-26(33)28-16-20-4-7-22(8-5-20)38-24-9-10-32(17-23(24)29-27(21)34)39(35,36)31-13-11-30(2)12-14-31/h3-8,15,23-24H,9-14,16-18H2,1-2H3,(H,28,33)(H,29,34)/t23-,24-/m0/s1
• InChIKey: JSEGEVIQEVDECH-ZEQRLZLVSA-N
• XLogP: 0.75
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The IUPAC name of (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164693544) is (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

What is the SMILES notation for (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The canonical SMILES for (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is Cc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CCN(S(=O)(=O)N3CCN(C)CC3)C[C@@H]1NC2=O.

What is the InChIKey of (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

The InChIKey is JSEGEVIQEVDECH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-19-3-6-21-15-25(19)37-18-26(33)28-16-20-4-7-22(8-5-20)38-24-9-10-32(17-23(24)29-27(21)34)39(35,36)31-13-11-30(2)12-14-31/h3-8,15,23-24H,9-14,16-18H2,1-2H3,(H,28,33)(H,29,34)/t23-,24-/m0/s1.

What are the key properties of (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?

(3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 557.67 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S)-14-methyl-6-(4-methylpiperazin-1-yl)sulfonyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164693544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).