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

C21H18F5NO4S — CID 155578248

IUPAC2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OC1CCCC1
InChIInChI=1S/C21H18F5NO4S/c1-3-10-27(12-8-9-15(30-2)14(22)11-12)32(28,29)21-19(26)17(24)16(23)18(25)20(21)31-13-6-4-5-7-13/h1,8-9,11,13H,4-7,10H2,2H3
InChIKeyKWVRTVXARPKQBJ-UHFFFAOYSA-N
MW475.44 g/mol
LogP4.54
Rot. Bonds7

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

2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578248) has the molecular formula C21H18F5NO4S and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578248
Molecular FormulaC21H18F5NO4S
Molecular Weight475.44 g/mol
Exact Mass475.09
IUPAC Name2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OC1CCCC1
InChIInChI=1S/C21H18F5NO4S/c1-3-10-27(12-8-9-15(30-2)14(22)11-12)32(28,29)21-19(26)17(24)16(23)18(25)20(21)31-13-6-4-5-7-13/h1,8-9,11,13H,4-7,10H2,2H3
InChIKeyKWVRTVXARPKQBJ-UHFFFAOYSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.54
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-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide (CID 155578248) is 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OC1CCCC1.
What is the InChIKey of 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is KWVRTVXARPKQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5NO4S/c1-3-10-27(12-8-9-15(30-2)14(22)11-12)32(28,29)21-19(26)17(24)16(23)18(25)20(21)31-13-6-4-5-7-13/h1,8-9,11,13H,4-7,10H2,2H3.
What are the key properties of 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 475.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).