N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide

C21H15Cl3N2OS — CID 95864970

IUPACN-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide
SMILESO=C(N[C@@H](N1c2ccccc2Sc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C21H15Cl3N2OS/c22-21(23,24)20(25-19(27)14-8-2-1-3-9-14)26-15-10-4-6-12-17(15)28-18-13-7-5-11-16(18)26/h1-13,20H,(H,25,27)/t20-/m0/s1
InChIKeyXCMLXJLDFPHQDC-FQEVSTJZSA-N
MW449.79 g/mol
LogP6.42
Rot. Bonds3

About N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide

N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide (PubChem CID 95864970) has the molecular formula C21H15Cl3N2OS and a molecular weight of 449.79 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide
PubChem CID95864970
Molecular FormulaC21H15Cl3N2OS
Molecular Weight449.79 g/mol
Exact Mass448.00
IUPAC NameN-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide
SMILESO=C(N[C@@H](N1c2ccccc2Sc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1
InChIInChI=1S/C21H15Cl3N2OS/c22-21(23,24)20(25-19(27)14-8-2-1-3-9-14)26-15-10-4-6-12-17(15)28-18-13-7-5-11-16(18)26/h1-13,20H,(H,25,27)/t20-/m0/s1
InChIKeyXCMLXJLDFPHQDC-FQEVSTJZSA-N
XLogP6.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.79
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide (CID 95864970) is N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide is O=C(N[C@@H](N1c2ccccc2Sc2ccccc21)C(Cl)(Cl)Cl)c1ccccc1.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide?
The InChIKey is XCMLXJLDFPHQDC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15Cl3N2OS/c22-21(23,24)20(25-19(27)14-8-2-1-3-9-14)26-15-10-4-6-12-17(15)28-18-13-7-5-11-16(18)26/h1-13,20H,(H,25,27)/t20-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide?
N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide has a molecular weight of 449.79 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-phenothiazin-10-ylethyl]benzamide is sourced from PubChem (CID 95864970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).