7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine

C11H16N2O4S — CID 110776719

IUPAC7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O4S/c1-13(2)18(14,15)12-9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKBPFPHPKSXYPTH-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.07
Rot. Bonds3

About 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine

7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 110776719) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID110776719
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCN(C)S(=O)(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O4S/c1-13(2)18(14,15)12-9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyKBPFPHPKSXYPTH-UHFFFAOYSA-N
XLogP1.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanesulfonamide
CID 55246773
N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 2788662
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
5-[(E)-2-[4-(dimethylsulfamoylamino)phenyl]ethenyl]-1,3-benzodioxole
CID 146600036
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-difluorobenzenesulfonamide
CID 3714475
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propane-1-sulfonamide
CID 54944928
N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1-sulfonamide
CID 60640203
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
CID 5161699
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
1-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanesulfonamide
CID 83092877
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705679
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-ethylbenzenesulfonamide
CID 7516335

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine (CID 110776719) is 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine is CN(C)S(=O)(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is KBPFPHPKSXYPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-13(2)18(14,15)12-9-4-5-10-11(8-9)17-7-3-6-16-10/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 272.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 110776719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).