N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide

C17H10F6N4O3S — CID 570353

IUPACN-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide
SMILESO=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
InChIKeyRVALRXZLYFQZGR-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.87
Rot. Bonds5

About N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide

N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide (PubChem CID 570353) has the molecular formula C17H10F6N4O3S and a molecular weight of 464.35 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide
PubChem CID570353
Molecular FormulaC17H10F6N4O3S
Molecular Weight464.35 g/mol
Exact Mass464.04
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide
SMILESO=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
InChIKeyRVALRXZLYFQZGR-UHFFFAOYSA-N
XLogP4.87
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide (CID 570353) is N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide is O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide?
The InChIKey is RVALRXZLYFQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide?
N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide has a molecular weight of 464.35 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-[(6-nitro-1,3-benzothiazol-2-yl)amino]propan-2-yl]benzamide is sourced from PubChem (CID 570353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).