2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide

C19H17F3N2O4S — CID 163551372

IUPAC2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide
SMILESO=[N+]([O-])c1cccc2c1CCC2N1CCCc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)13-7-6-12-3-2-10-23(29(27,28)18(12)11-13)16-9-8-15-14(16)4-1-5-17(15)24(25)26/h1,4-7,11,16H,2-3,8-10H2
InChIKeyFJIIZVFRJTZQAG-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.24
Rot. Bonds2

About 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide

2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 163551372) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide
PubChem CID163551372
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide
SMILESO=[N+]([O-])c1cccc2c1CCC2N1CCCc2ccc(C(F)(F)F)cc2S1(=O)=O
InChIInChI=1S/C19H17F3N2O4S/c20-19(21,22)13-7-6-12-3-2-10-23(29(27,28)18(12)11-13)16-9-8-15-14(16)4-1-5-17(15)24(25)26/h1,4-7,11,16H,2-3,8-10H2
InChIKeyFJIIZVFRJTZQAG-UHFFFAOYSA-N
XLogP4.24
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-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-methyl-1-(4-nitro-2,3-dihydro-1H-inden-1-yl)piperidine
CID 165486714
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
4,4-dimethyl-2-(2-nitrophenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-quinoline
CID 67291102
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
(4aR,8aS)-1-[2-nitro-4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58180861
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide?
The IUPAC name of 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide (CID 163551372) is 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide?
The canonical SMILES for 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide is O=[N+]([O-])c1cccc2c1CCC2N1CCCc2ccc(C(F)(F)F)cc2S1(=O)=O.
What is the InChIKey of 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide?
The InChIKey is FJIIZVFRJTZQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c20-19(21,22)13-7-6-12-3-2-10-23(29(27,28)18(12)11-13)16-9-8-15-14(16)4-1-5-17(15)24(25)26/h1,4-7,11,16H,2-3,8-10H2.
What are the key properties of 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide?
2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 426.42 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2,3-dihydro-1H-inden-1-yl)-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 163551372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).