2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide

C22H14F5NO4S — CID 155578235

IUPAC2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccccc1
InChIInChI=1S/C22H14F5NO4S/c1-3-11-28(13-9-10-16(31-2)15(23)12-13)33(29,30)22-20(27)18(25)17(24)19(26)21(22)32-14-7-5-4-6-8-14/h1,4-10,12H,11H2,2H3
InChIKeyPNTYQPOGBKKPSI-UHFFFAOYSA-N
MW483.41 g/mol
LogP5.01
Rot. Bonds7

About 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide

2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578235) has the molecular formula C22H14F5NO4S and a molecular weight of 483.41 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578235
Molecular FormulaC22H14F5NO4S
Molecular Weight483.41 g/mol
Exact Mass483.06
IUPAC Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccccc1
InChIInChI=1S/C22H14F5NO4S/c1-3-11-28(13-9-10-16(31-2)15(23)12-13)33(29,30)22-20(27)18(25)17(24)19(26)21(22)32-14-7-5-4-6-8-14/h1,4-10,12H,11H2,2H3
InChIKeyPNTYQPOGBKKPSI-UHFFFAOYSA-N
XLogP5.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide (CID 155578235) is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccccc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is PNTYQPOGBKKPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5NO4S/c1-3-11-28(13-9-10-16(31-2)15(23)12-13)33(29,30)22-20(27)18(25)17(24)19(26)21(22)32-14-7-5-4-6-8-14/h1,4-10,12H,11H2,2H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide?
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 483.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).