6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C21H31N3O5S — CID 156612309

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCS(=O)(=O)N1CCCN(Cc2ccc3c(c2)OCCO3)CCNC(=O)C2CCCC21
InChIInChI=1S/C21H31N3O5S/c1-30(26,27)24-10-3-9-23(11-8-22-21(25)17-4-2-5-18(17)24)15-16-6-7-19-20(14-16)29-13-12-28-19/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,22,25)
InChIKeyZCOHQBRJBWUITG-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.21
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612309) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612309
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCS(=O)(=O)N1CCCN(Cc2ccc3c(c2)OCCO3)CCNC(=O)C2CCCC21
InChIInChI=1S/C21H31N3O5S/c1-30(26,27)24-10-3-9-23(11-8-22-21(25)17-4-2-5-18(17)24)15-16-6-7-19-20(14-16)29-13-12-28-19/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,22,25)
InChIKeyZCOHQBRJBWUITG-UHFFFAOYSA-N
XLogP1.21
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612302
2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612303
1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201787
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidine-3-carboxylic acid
CID 65054433
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)piperidin-3-yl]-N-methylmethanamine
CID 61204325
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]acetic acid
CID 65059851
2-(3-fluorophenyl)sulfonyl-6-oxa-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156612065
N-[(3R,4S)-4-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 154899549
(3S,5S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-5-methyloxolan-2-one
CID 97022719

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612309) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is CS(=O)(=O)N1CCCN(Cc2ccc3c(c2)OCCO3)CCNC(=O)C2CCCC21.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is ZCOHQBRJBWUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-30(26,27)24-10-3-9-23(11-8-22-21(25)17-4-2-5-18(17)24)15-16-6-7-19-20(14-16)29-13-12-28-19/h6-7,14,17-18H,2-5,8-13,15H2,1H3,(H,22,25).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 437.56 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).