5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C18H20N2O3S — CID 67235575

IUPAC5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)NCCN(CC2CC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3S/c21-24(22)18-12-16(23-15-4-2-1-3-5-15)8-9-17(18)20(11-10-19-24)13-14-6-7-14/h1-5,8-9,12,14,19H,6-7,10-11,13H2
InChIKeyCVCJEKBBVDVVET-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.99
Rot. Bonds4

About 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide

5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 67235575) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID67235575
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESO=S1(=O)NCCN(CC2CC2)c2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C18H20N2O3S/c21-24(22)18-12-16(23-15-4-2-1-3-5-15)8-9-17(18)20(11-10-19-24)13-14-6-7-14/h1-5,8-9,12,14,19H,6-7,10-11,13H2
InChIKeyCVCJEKBBVDVVET-UHFFFAOYSA-N
XLogP2.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclobutyl-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 67236197
4-[(5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepin-8-yl)oxy]phenol
CID 46927580
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
CID 66791293
3-(benzenesulfonylmethyl)-1-benzyl-6-phenoxy-3,4-dihydro-2H-quinoline
CID 58241478
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
phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 67529778
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
ethyl 3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoate
CID 66797975
(2R)-2-(3-phenoxyphenyl)azetidine
CID 171197153
ethyl 5-cyclopropyl-6-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-2-(4-phenoxyphenyl)-1-benzofuran-3-carboxylate
CID 68638142
2-[(4S)-2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]ethanethioic S-acid
CID 87950783

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 67235575) is 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is O=S1(=O)NCCN(CC2CC2)c2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is CVCJEKBBVDVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-24(22)18-12-16(23-15-4-2-1-3-5-15)8-9-17(18)20(11-10-19-24)13-14-6-7-14/h1-5,8-9,12,14,19H,6-7,10-11,13H2.
What are the key properties of 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 344.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-8-phenoxy-3,4-dihydro-2H-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 67235575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).