3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide

C16H14N2O4S — CID 5161699

IUPAC3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H14N2O4S/c17-11-12-3-1-4-14(9-12)23(19,20)18-13-5-6-15-16(10-13)22-8-2-7-21-15/h1,3-6,9-10,18H,2,7-8H2
InChIKeyAZPRMHMCXOXIQO-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.52
Rot. Bonds3

About 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide

3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide (PubChem CID 5161699) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
PubChem CID5161699
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H14N2O4S/c17-11-12-3-1-4-14(9-12)23(19,20)18-13-5-6-15-16(10-13)22-8-2-7-21-15/h1,3-6,9-10,18H,2,7-8H2
InChIKeyAZPRMHMCXOXIQO-UHFFFAOYSA-N
XLogP2.52
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,6-difluorobenzenesulfonamide
CID 3714475
3-cyano-N-[3-(methanesulfonamido)phenyl]benzenesulfonamide
CID 25331446
N-(4-bromo-3-chlorophenyl)-3-cyanobenzenesulfonamide
CID 103822995
3-cyano-N-(3-cyano-1H-inden-5-yl)benzenesulfonamide
CID 159870746
3-cyano-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844776
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705679
7-(dimethylsulfamoylamino)-3,4-dihydro-2H-1,5-benzodioxepine
CID 110776719
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
4-[(3-cyanophenyl)sulfonylamino]benzoate
CID 8015569
3-cyano-N-(4-phenoxyphenyl)benzenesulfonamide
CID 40604675

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide (CID 5161699) is 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide is N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide?
The InChIKey is AZPRMHMCXOXIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c17-11-12-3-1-4-14(9-12)23(19,20)18-13-5-6-15-16(10-13)22-8-2-7-21-15/h1,3-6,9-10,18H,2,7-8H2.
What are the key properties of 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide?
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide has a molecular weight of 330.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 5161699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).