3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine

C18H18ClF3N2O2S — CID 123510477

IUPAC3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCN1c2ccccc2C(NCCCC(F)(F)F)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C18H18ClF3N2O2S/c1-24-15-6-3-2-5-13(15)17(23-10-4-9-18(20,21)22)14-8-7-12(19)11-16(14)27(24,25)26/h2-3,5-8,11,17,23H,4,9-10H2,1H3
InChIKeyZRFYCKXSDGUWOF-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.50
Rot. Bonds4

About 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine

3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 123510477) has the molecular formula C18H18ClF3N2O2S and a molecular weight of 418.87 g/mol. Its IUPAC name is 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID123510477
Molecular FormulaC18H18ClF3N2O2S
Molecular Weight418.87 g/mol
Exact Mass418.07
IUPAC Name3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCN1c2ccccc2C(NCCCC(F)(F)F)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C18H18ClF3N2O2S/c1-24-15-6-3-2-5-13(15)17(23-10-4-9-18(20,21)22)14-8-7-12(19)11-16(14)27(24,25)26/h2-3,5-8,11,17,23H,4,9-10H2,1H3
InChIKeyZRFYCKXSDGUWOF-UHFFFAOYSA-N
XLogP4.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 123510477) is 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is CN1c2ccccc2C(NCCCC(F)(F)F)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is ZRFYCKXSDGUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O2S/c1-24-15-6-3-2-5-13(15)17(23-10-4-9-18(20,21)22)14-8-7-12(19)11-16(14)27(24,25)26/h2-3,5-8,11,17,23H,4,9-10H2,1H3.
What are the key properties of 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 418.87 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).