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

C23H16F5NO5S — CID 155578415

IUPAC2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OC)cc1
InChIInChI=1S/C23H16F5NO5S/c1-4-11-29(13-5-10-17(33-3)16(24)12-13)35(30,31)23-21(28)19(26)18(25)20(27)22(23)34-15-8-6-14(32-2)7-9-15/h1,5-10,12H,11H2,2-3H3
InChIKeyYZIHRZAGHFAACR-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.02
Rot. Bonds8

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

2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578415) has the molecular formula C23H16F5NO5S and a molecular weight of 513.44 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578415
Molecular FormulaC23H16F5NO5S
Molecular Weight513.44 g/mol
Exact Mass513.07
IUPAC Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OC)cc1
InChIInChI=1S/C23H16F5NO5S/c1-4-11-29(13-5-10-17(33-3)16(24)12-13)35(30,31)23-21(28)19(26)18(25)20(27)22(23)34-15-8-6-14(32-2)7-9-15/h1,5-10,12H,11H2,2-3H3
InChIKeyYZIHRZAGHFAACR-UHFFFAOYSA-N
XLogP5.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide (CID 155578415) is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OC)cc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is YZIHRZAGHFAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5NO5S/c1-4-11-29(13-5-10-17(33-3)16(24)12-13)35(30,31)23-21(28)19(26)18(25)20(27)22(23)34-15-8-6-14(32-2)7-9-15/h1,5-10,12H,11H2,2-3H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 513.44 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).