N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide

C15H8Cl2F6N2O3S — CID 2818687

IUPACN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8Cl2F6N2O3S/c16-10-1-7(13(26)12(17)5-10)6-24-25-29(27,28)11-3-8(14(18,19)20)2-9(4-11)15(21,22)23/h1-6,25-26H
InChIKeyWPUAWCBVGQKJDD-UHFFFAOYSA-N
MW481.20 g/mol
LogP5.05
Rot. Bonds4

About N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 2818687) has the molecular formula C15H8Cl2F6N2O3S and a molecular weight of 481.20 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID2818687
Molecular FormulaC15H8Cl2F6N2O3S
Molecular Weight481.20 g/mol
Exact Mass479.95
IUPAC NameN-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NN=Cc1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H8Cl2F6N2O3S/c16-10-1-7(13(26)12(17)5-10)6-24-25-29(27,28)11-3-8(14(18,19)20)2-9(4-11)15(21,22)23/h1-6,25-26H
InChIKeyWPUAWCBVGQKJDD-UHFFFAOYSA-N
XLogP5.05
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.20
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 2818687) is N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide is O=S(=O)(NN=Cc1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is WPUAWCBVGQKJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N2O3S/c16-10-1-7(13(26)12(17)5-10)6-24-25-29(27,28)11-3-8(14(18,19)20)2-9(4-11)15(21,22)23/h1-6,25-26H.
What are the key properties of N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.20 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2818687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).