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

C19H21F3N2O2S — CID 130287115

IUPAC3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCC(F)(F)F
InChIInChI=1S/C19H21F3N2O2S/c1-13-8-9-15-17(12-13)27(25,26)24(2)16-7-4-3-6-14(16)18(15)23-11-5-10-19(20,21)22/h3-4,6-9,12,18,23H,5,10-11H2,1-2H3
InChIKeyHQXYPNZLGGCVLL-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.16
Rot. Bonds4

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

3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 130287115) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID130287115
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCC(F)(F)F
InChIInChI=1S/C19H21F3N2O2S/c1-13-8-9-15-17(12-13)27(25,26)24(2)16-7-4-3-6-14(16)18(15)23-11-5-10-19(20,21)22/h3-4,6-9,12,18,23H,5,10-11H2,1-2H3
InChIKeyHQXYPNZLGGCVLL-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.16
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 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 130287115) is 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is Cc1ccc2c(c1)S(=O)(=O)N(C)c1ccccc1C2NCCCC(F)(F)F.
What is the InChIKey of 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is HQXYPNZLGGCVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-13-8-9-15-17(12-13)27(25,26)24(2)16-7-4-3-6-14(16)18(15)23-11-5-10-19(20,21)22/h3-4,6-9,12,18,23H,5,10-11H2,1-2H3.
What are the key properties of 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine?
3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 398.45 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5,5-dioxo-N-(4,4,4-trifluorobutyl)-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 130287115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).