4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol

C15H16N2O4S — CID 46927580

IUPAC4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol
SMILESCN1CCNS(=O)(=O)c2cc(Oc3ccc(O)cc3)ccc21
InChIInChI=1S/C15H16N2O4S/c1-17-9-8-16-22(19,20)15-10-13(6-7-14(15)17)21-12-4-2-11(18)3-5-12/h2-7,10,16,18H,8-9H2,1H3
InChIKeyWNYVYGICYQDPFZ-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.91
Rot. Bonds2

About 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol

4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol (PubChem CID 46927580) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol.

Molecular Properties

Compound Name4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol
PubChem CID46927580
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol
SMILESCN1CCNS(=O)(=O)c2cc(Oc3ccc(O)cc3)ccc21
InChIInChI=1S/C15H16N2O4S/c1-17-9-8-16-22(19,20)15-10-13(6-7-14(15)17)21-12-4-2-11(18)3-5-12/h2-7,10,16,18H,8-9H2,1H3
InChIKeyWNYVYGICYQDPFZ-UHFFFAOYSA-N
XLogP1.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol with MolForge

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Related Compounds

5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67236197
5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67235575
4-methyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazin-7-amine
CID 16732462
bis(4-(4-hydroxyphenoxy)phenol);hydrate
CID 67711282
ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
CID 66797975
5-[3-(3,5-dihydroxyphenoxy)-5-(4-hydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830617
4-[4-[3,5-bis[4-(4-hydroxyphenoxy)phenyl]-1,3,5-triazinan-1-yl]phenoxy]phenol
CID 140912996
4-(4-amino-3-methylphenoxy)phenol
CID 150102226
1-methyl-2-methylidene-5-phenoxy-3H-indole
CID 70537630
ethane-1,2-diol;4-(4-hydroxyphenoxy)phenol
CID 68628937
7-[3-(1,3,5,7-tetrazatricyclo[3.3.1.13,7]decan-2-yl)phenoxy]-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide;hydrochloride
CID 69197873
4-(4-hydroxyphenoxy)pyridine-2-carboxylic acid
CID 69017649

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol?
The IUPAC name of 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol (CID 46927580) is 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol.
What is the SMILES notation for 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol?
The canonical SMILES for 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol is CN1CCNS(=O)(=O)c2cc(Oc3ccc(O)cc3)ccc21.
What is the InChIKey of 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol?
The InChIKey is WNYVYGICYQDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-17-9-8-16-22(19,20)15-10-13(6-7-14(15)17)21-12-4-2-11(18)3-5-12/h2-7,10,16,18H,8-9H2,1H3.
What are the key properties of 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol?
4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol has a molecular weight of 320.37 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol is sourced from PubChem (CID 46927580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).