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

C29H20F5NO5S — CID 155578444

IUPAC2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H20F5NO5S/c1-3-15-35(19-9-14-23(38-2)22(30)16-19)41(36,37)29-27(34)25(32)24(31)26(33)28(29)40-21-12-10-20(11-13-21)39-17-18-7-5-4-6-8-18/h1,4-14,16H,15,17H2,2H3
InChIKeyHYXULEOLANQOKQ-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.59
Rot. Bonds10

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

2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578444) has the molecular formula C29H20F5NO5S and a molecular weight of 589.54 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578444
Molecular FormulaC29H20F5NO5S
Molecular Weight589.54 g/mol
Exact Mass589.10
IUPAC Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C29H20F5NO5S/c1-3-15-35(19-9-14-23(38-2)22(30)16-19)41(36,37)29-27(34)25(32)24(31)26(33)28(29)40-21-12-10-20(11-13-21)39-17-18-7-5-4-6-8-18/h1,4-14,16H,15,17H2,2H3
InChIKeyHYXULEOLANQOKQ-UHFFFAOYSA-N
XLogP6.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.59
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-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide (CID 155578444) is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1Oc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is HYXULEOLANQOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5NO5S/c1-3-15-35(19-9-14-23(38-2)22(30)16-19)41(36,37)29-27(34)25(32)24(31)26(33)28(29)40-21-12-10-20(11-13-21)39-17-18-7-5-4-6-8-18/h1,4-14,16H,15,17H2,2H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide?
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 589.54 g/mol, XLogP of 6.59, 10 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-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).