N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide

C16H10Cl3F6NO4S — CID 22203529

IUPACN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3F6NO4S/c17-11-4-13(19)14(5-12(11)18)31(27,28)26-8-1-9(29-6-15(20,21)22)3-10(2-8)30-7-16(23,24)25/h1-5,26H,6-7H2
InChIKeyMLTRAQDTCKCRBJ-UHFFFAOYSA-N
MW532.67 g/mol
LogP6.33
Rot. Bonds7

About N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide

N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide (PubChem CID 22203529) has the molecular formula C16H10Cl3F6NO4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide
PubChem CID22203529
Molecular FormulaC16H10Cl3F6NO4S
Molecular Weight532.67 g/mol
Exact Mass530.93
IUPAC NameN-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3F6NO4S/c17-11-4-13(19)14(5-12(11)18)31(27,28)26-8-1-9(29-6-15(20,21)22)3-10(2-8)30-7-16(23,24)25/h1-5,26H,6-7H2
InChIKeyMLTRAQDTCKCRBJ-UHFFFAOYSA-N
XLogP6.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide?
The IUPAC name of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide (CID 22203529) is N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide.
What is the SMILES notation for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide?
The canonical SMILES for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide is O=S(=O)(Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide?
The InChIKey is MLTRAQDTCKCRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F6NO4S/c17-11-4-13(19)14(5-12(11)18)31(27,28)26-8-1-9(29-6-15(20,21)22)3-10(2-8)30-7-16(23,24)25/h1-5,26H,6-7H2.
What are the key properties of N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide?
N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide has a molecular weight of 532.67 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-2,4,5-trichlorobenzenesulfonamide is sourced from PubChem (CID 22203529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).