7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide

C20H17NO3S — CID 172768792

IUPAC7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide
SMILESCOc1ccc(C2NS(=O)(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C20H17NO3S/c1-24-15-12-10-14(11-13-15)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)25(22,23)21-20/h2-13,20-21H,1H3
InChIKeyMRBPYCZKKBLARX-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.74
Rot. Bonds2

About 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide

7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide (PubChem CID 172768792) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide
PubChem CID172768792
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide
SMILESCOc1ccc(C2NS(=O)(=O)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C20H17NO3S/c1-24-15-12-10-14(11-13-15)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)25(22,23)21-20/h2-13,20-21H,1H3
InChIKeyMRBPYCZKKBLARX-UHFFFAOYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenyl)-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 177472438
8-methoxy-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 54131272
3-methoxy-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 70495390
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
(3S,5S)-3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide
CID 67570095
4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 92876128
3-butyl-3-ethyl-5-(4-methoxyphenyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine 1,1-dioxide;hydrochloride
CID 67570571
6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 86088499
(3S)-3-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1,2,5-thiadiazol-4-amine
CID 886763
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
N-(4-methoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522812
9-(4-methoxyphenyl)sulfonyl-9H-fluorene
CID 11450528

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide?
The IUPAC name of 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide (CID 172768792) is 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide?
The canonical SMILES for 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide is COc1ccc(C2NS(=O)(=O)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide?
The InChIKey is MRBPYCZKKBLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-15-12-10-14(11-13-15)20-18-8-3-2-6-16(18)17-7-4-5-9-19(17)25(22,23)21-20/h2-13,20-21H,1H3.
What are the key properties of 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide?
7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide has a molecular weight of 351.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-6,7-dihydrobenzo[d][1,2]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 172768792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).