5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C18H20N2O3S — CID 67236197

IUPAC5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)NCCN(C2CCC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3S/c21-24(22)18-13-16(23-15-7-2-1-3-8-15)9-10-17(18)20(12-11-19-24)14-5-4-6-14/h1-3,7-10,13-14,19H,4-6,11-12H2
InChIKeyYEPPTCAWQCELET-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.13
Rot. Bonds3

About 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 67236197) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID67236197
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)NCCN(C2CCC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3S/c21-24(22)18-13-16(23-15-7-2-1-3-8-15)9-10-17(18)20(12-11-19-24)14-5-4-6-14/h1-3,7-10,13-14,19H,4-6,11-12H2
InChIKeyYEPPTCAWQCELET-UHFFFAOYSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Related Compounds

5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67235575
4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol
CID 46927580
phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 67529778
6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
CID 146413332
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
N-[[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]methyl]acetamide
CID 69199200
3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
CID 66791293
1-[(S)-cyclobutyl-(4-phenoxyphenyl)methyl]piperazine
CID 171279707
(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane
CID 163734591
4-cyclopentyl-2,3-dihydro-1H-quinoxaline
CID 71683750
(2R)-2-(3-phenoxyphenyl)azetidine
CID 171197153
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 67236197) is 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is O=S1(=O)NCCN(C2CCC2)c2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is YEPPTCAWQCELET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-24(22)18-13-16(23-15-7-2-1-3-8-15)9-10-17(18)20(12-11-19-24)14-5-4-6-14/h1-3,7-10,13-14,19H,4-6,11-12H2.
What are the key properties of 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 344.44 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 67236197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).