(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

C16H17N3O4S2 — CID 2721858

IUPAC(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCS(=O)(=O)N1c2ccccc2[C@H]2N[C@@H]1c1ccccc1N2S(C)(=O)=O
InChIInChI=1S/C16H17N3O4S2/c1-24(20,21)18-13-9-5-3-7-11(13)16-17-15(18)12-8-4-6-10-14(12)19(16)25(2,22)23/h3-10,15-17H,1-2H3/t15-,16-/m0/s1
InChIKeyROMXICIZQIJIER-HOTGVXAUSA-N
MW379.46 g/mol
LogP1.53
Rot. Bonds2

About (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 2721858) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID2721858
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCS(=O)(=O)N1c2ccccc2[C@H]2N[C@@H]1c1ccccc1N2S(C)(=O)=O
InChIInChI=1S/C16H17N3O4S2/c1-24(20,21)18-13-9-5-3-7-11(13)16-17-15(18)12-8-4-6-10-14(12)19(16)25(2,22)23/h3-10,15-17H,1-2H3/t15-,16-/m0/s1
InChIKeyROMXICIZQIJIER-HOTGVXAUSA-N
XLogP1.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 2721858) is (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is CS(=O)(=O)N1c2ccccc2[C@H]2N[C@@H]1c1ccccc1N2S(C)(=O)=O.
What is the InChIKey of (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is ROMXICIZQIJIER-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-24(20,21)18-13-9-5-3-7-11(13)16-17-15(18)12-8-4-6-10-14(12)19(16)25(2,22)23/h3-10,15-17H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
(1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 379.46 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-8,16-bis(methylsulfonyl)-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 2721858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).