8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C23H27N3O8S — CID 154567310

IUPAC8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(S(=O)(=O)c1cccc3c1OCCO3)CCCNC2=O
InChIInChI=1S/C23H27N3O8S/c1-31-16-6-7-17-19(14-16)32-11-9-24-21(27)15-26(10-3-8-25-23(17)28)35(29,30)20-5-2-4-18-22(20)34-13-12-33-18/h2,4-7,14H,3,8-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCOVASGQROCFRIV-UHFFFAOYSA-N
MW505.55 g/mol
LogP0.79
Rot. Bonds3

About 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 154567310) has the molecular formula C23H27N3O8S and a molecular weight of 505.55 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID154567310
Molecular FormulaC23H27N3O8S
Molecular Weight505.55 g/mol
Exact Mass505.15
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(S(=O)(=O)c1cccc3c1OCCO3)CCCNC2=O
InChIInChI=1S/C23H27N3O8S/c1-31-16-6-7-17-19(14-16)32-11-9-24-21(27)15-26(10-3-8-25-23(17)28)35(29,30)20-5-2-4-18-22(20)34-13-12-33-18/h2,4-7,14H,3,8-13,15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCOVASGQROCFRIV-UHFFFAOYSA-N
XLogP0.79
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 154567310) is 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is COc1ccc2c(c1)OCCNC(=O)CN(S(=O)(=O)c1cccc3c1OCCO3)CCCNC2=O.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is COVASGQROCFRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8S/c1-31-16-6-7-17-19(14-16)32-11-9-24-21(27)15-26(10-3-8-25-23(17)28)35(29,30)20-5-2-4-18-22(20)34-13-12-33-18/h2,4-7,14H,3,8-13,15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 505.55 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 154567310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).