(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene

C18H24N2O4S — CID 14781059

IUPAC(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene
SMILESCS(=O)(=O)N1CCC[C@H]2[C@H]3c4cc5c(cc4CCN3CC[C@@H]21)OCO5
InChIInChI=1S/C18H24N2O4S/c1-25(21,22)20-6-2-3-13-15(20)5-8-19-7-4-12-9-16-17(24-11-23-16)10-14(12)18(13)19/h9-10,13,15,18H,2-8,11H2,1H3/t13-,15+,18+/m1/s1
InChIKeyXBMKQYCFWOWIGM-XUWXXGDYSA-N
MW364.47 g/mol
LogP1.76
Rot. Bonds1

About (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene

(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene (PubChem CID 14781059) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene.

Molecular Properties

Compound Name(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene
PubChem CID14781059
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene
SMILESCS(=O)(=O)N1CCC[C@H]2[C@H]3c4cc5c(cc4CCN3CC[C@@H]21)OCO5
InChIInChI=1S/C18H24N2O4S/c1-25(21,22)20-6-2-3-13-15(20)5-8-19-7-4-12-9-16-17(24-11-23-16)10-14(12)18(13)19/h9-10,13,15,18H,2-8,11H2,1H3/t13-,15+,18+/m1/s1
InChIKeyXBMKQYCFWOWIGM-XUWXXGDYSA-N
XLogP1.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene?
The IUPAC name of (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene (CID 14781059) is (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene.
What is the SMILES notation for (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene?
The canonical SMILES for (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene is CS(=O)(=O)N1CCC[C@H]2[C@H]3c4cc5c(cc4CCN3CC[C@@H]21)OCO5.
What is the InChIKey of (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene?
The InChIKey is XBMKQYCFWOWIGM-XUWXXGDYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-25(21,22)20-6-2-3-13-15(20)5-8-19-7-4-12-9-16-17(24-11-23-16)10-14(12)18(13)19/h9-10,13,15,18H,2-8,11H2,1H3/t13-,15+,18+/m1/s1.
What are the key properties of (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene?
(1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene has a molecular weight of 364.47 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,21S)-17-methylsulfonyl-5,7-dioxa-13,17-diazapentacyclo[11.8.0.02,10.04,8.016,21]henicosa-2,4(8),9-triene is sourced from PubChem (CID 14781059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).