4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide

C27H19NO2S — CID 71241827

About 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide

4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide (PubChem CID 71241827) has the molecular formula C27H19NO2S and a molecular weight of 421.52 g/mol. Its IUPAC name is 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide.

Molecular Properties

• Compound Name: 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide
• PubChem CID: 71241827
• Molecular Formula: C27H19NO2S
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.11
• IUPAC Name: 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide
• SMILES: CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1ccccc1S2(=O)=O
• InChI: InChI=1S/C27H19NO2S/c1-27(2)19-10-4-3-8-16(19)17-14-15-21-24(25(17)27)18-9-7-13-23-26(18)28(21)20-11-5-6-12-22(20)31(23,29)30/h3-15H,1-2H3
• InChIKey: ZEOALGRIWCVGLQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 39.07 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide?

The IUPAC name of 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide (CID 71241827) is 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide.

What is the SMILES notation for 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide?

The canonical SMILES for 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide is CC1(C)c2ccccc2-c2ccc3c(c21)c1cccc2c1n3-c1ccccc1S2(=O)=O.

What is the InChIKey of 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide?

The InChIKey is ZEOALGRIWCVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO2S/c1-27(2)19-10-4-3-8-16(19)17-14-15-21-24(25(17)27)18-9-7-13-23-26(18)28(21)20-11-5-6-12-22(20)31(23,29)30/h3-15H,1-2H3.

What are the key properties of 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide?

4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide has a molecular weight of 421.52 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-22λ6-thia-15-azaheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,23,25-dodecaene 22,22-dioxide is sourced from PubChem (CID 71241827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).