(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene

C19H26N2O4S — CID 14307710

IUPAC(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5
InChIInChI=1S/C19H26N2O4S/c1-26(22,23)21-5-2-3-14-12-20-6-4-13-9-18-19(25-8-7-24-18)10-15(13)17(20)11-16(14)21/h9-10,14,16-17H,2-8,11-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeyYKECYCRAJYZOSV-PVAVHDDUSA-N
MW378.49 g/mol
LogP1.80
Rot. Bonds1

About (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene

(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene (PubChem CID 14307710) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene.

Molecular Properties

Compound Name(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
PubChem CID14307710
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5
InChIInChI=1S/C19H26N2O4S/c1-26(22,23)21-5-2-3-14-12-20-6-4-13-9-18-19(25-8-7-24-18)10-15(13)17(20)11-16(14)21/h9-10,14,16-17H,2-8,11-12H2,1H3/t14-,16+,17+/m1/s1
InChIKeyYKECYCRAJYZOSV-PVAVHDDUSA-N
XLogP1.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The IUPAC name of (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene (CID 14307710) is (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene.
What is the SMILES notation for (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The canonical SMILES for (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene is CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5.
What is the InChIKey of (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
The InChIKey is YKECYCRAJYZOSV-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-26(22,23)21-5-2-3-14-12-20-6-4-13-9-18-19(25-8-7-24-18)10-15(13)17(20)11-16(14)21/h9-10,14,16-17H,2-8,11-12H2,1H3/t14-,16+,17+/m1/s1.
What are the key properties of (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene?
(1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene has a molecular weight of 378.49 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R,21S)-20-methylsulfonyl-5,8-dioxa-14,20-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-2,4(9),10-triene is sourced from PubChem (CID 14307710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).