(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

C21H30N2O4S — CID 14307713

IUPAC(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C21H30N2O4S/c1-14(2)12-28(24,25)23-6-3-4-16-11-22-7-5-15-8-20-21(27-13-26-20)9-17(15)19(22)10-18(16)23/h8-9,14,16,18-19H,3-7,10-13H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyYJTNXFHSPVCTSU-NEWSRXKRSA-N
MW406.55 g/mol
LogP2.78
Rot. Bonds3

About (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene

(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (PubChem CID 14307713) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.

Molecular Properties

Compound Name(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
PubChem CID14307713
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene
SMILESCC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5
InChIInChI=1S/C21H30N2O4S/c1-14(2)12-28(24,25)23-6-3-4-16-11-22-7-5-15-8-20-21(27-13-26-20)9-17(15)19(22)10-18(16)23/h8-9,14,16,18-19H,3-7,10-13H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyYJTNXFHSPVCTSU-NEWSRXKRSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The IUPAC name of (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene (CID 14307713) is (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene.
What is the SMILES notation for (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The canonical SMILES for (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is CC(C)CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCO5.
What is the InChIKey of (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
The InChIKey is YJTNXFHSPVCTSU-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-14(2)12-28(24,25)23-6-3-4-16-11-22-7-5-15-8-20-21(27-13-26-20)9-17(15)19(22)10-18(16)23/h8-9,14,16,18-19H,3-7,10-13H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene?
(1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene has a molecular weight of 406.55 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R,20S)-19-(2-methylpropylsulfonyl)-5,7-dioxa-13,19-diazapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9-triene is sourced from PubChem (CID 14307713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).