3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide

C15H21NO4S — CID 66229507

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2ccc3c(c2)OCCCO3)CS1(=O)=O
InChIInChI=1S/C15H21NO4S/c1-11-5-6-16-13(10-21(11,17)18)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,16H,2,5-8,10H2,1H3
InChIKeyZHHVRVUTIRHKHO-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.69
Rot. Bonds1

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide (PubChem CID 66229507) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide
PubChem CID66229507
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide
SMILESCC1CCNC(c2ccc3c(c2)OCCCO3)CS1(=O)=O
InChIInChI=1S/C15H21NO4S/c1-11-5-6-16-13(10-21(11,17)18)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,16H,2,5-8,10H2,1H3
InChIKeyZHHVRVUTIRHKHO-UHFFFAOYSA-N
XLogP1.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

3-(3,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66231144
7-methyl-3-[3-(trifluoromethyl)phenyl]-1,4-thiazepane 1,1-dioxide
CID 66230681
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,4-thiazinane 1,1-dioxide
CID 66217458
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
3-(2,4-dimethylphenyl)-7-methyl-1,4-thiazepane 1,1-dioxide
CID 66227874
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-ethylimidazolidin-2-one
CID 116980972
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(trifluoromethyl)piperidine
CID 66328132
5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 82158646
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylpiperidine-2,6-dione
CID 79317475
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide (CID 66229507) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide is CC1CCNC(c2ccc3c(c2)OCCCO3)CS1(=O)=O.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is ZHHVRVUTIRHKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-5-6-16-13(10-21(11,17)18)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,16H,2,5-8,10H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 311.40 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-methyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66229507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).