5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one

C22H26N2O5S — CID 110200183

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(S(=O)(=O)c2ccc3c(c2)OCCO3)CCCCCN1
InChIInChI=1S/C22H26N2O5S/c25-22-16-19(17-7-3-1-4-8-17)24(12-6-2-5-11-23-22)30(26,27)18-9-10-20-21(15-18)29-14-13-28-20/h1,3-4,7-10,15,19H,2,5-6,11-14,16H2,(H,23,25)
InChIKeyDYIFQLDURVZUKN-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.88
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one (PubChem CID 110200183) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
PubChem CID110200183
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(S(=O)(=O)c2ccc3c(c2)OCCO3)CCCCCN1
InChIInChI=1S/C22H26N2O5S/c25-22-16-19(17-7-3-1-4-8-17)24(12-6-2-5-11-23-22)30(26,27)18-9-10-20-21(15-18)29-14-13-28-20/h1,3-4,7-10,15,19H,2,5-6,11-14,16H2,(H,23,25)
InChIKeyDYIFQLDURVZUKN-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)sulfonyl]benzonitrile
CID 110202221
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]urea
CID 110200278
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 40920952
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-methyl-2-phenylpiperazine
CID 53189148
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one (CID 110200183) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one is O=C1CC(c2ccccc2)N(S(=O)(=O)c2ccc3c(c2)OCCO3)CCCCCN1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one?
The InChIKey is DYIFQLDURVZUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-22-16-19(17-7-3-1-4-8-17)24(12-6-2-5-11-23-22)30(26,27)18-9-10-20-21(15-18)29-14-13-28-20/h1,3-4,7-10,15,19H,2,5-6,11-14,16H2,(H,23,25).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one has a molecular weight of 430.53 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenyl-1,5-diazecan-2-one is sourced from PubChem (CID 110200183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).