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

C20H16F5NO5S — CID 155578497

IUPAC2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OCC1COC1
InChIInChI=1S/C20H16F5NO5S/c1-3-6-26(12-4-5-14(29-2)13(21)7-12)32(27,28)20-18(25)16(23)15(22)17(24)19(20)31-10-11-8-30-9-11/h1,4-5,7,11H,6,8-10H2,2H3
InChIKeyBAKBZAPVCALCJE-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.24
Rot. Bonds8

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

2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578497) has the molecular formula C20H16F5NO5S and a molecular weight of 477.41 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578497
Molecular FormulaC20H16F5NO5S
Molecular Weight477.41 g/mol
Exact Mass477.07
IUPAC Name2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OCC1COC1
InChIInChI=1S/C20H16F5NO5S/c1-3-6-26(12-4-5-14(29-2)13(21)7-12)32(27,28)20-18(25)16(23)15(22)17(24)19(20)31-10-11-8-30-9-11/h1,4-5,7,11H,6,8-10H2,2H3
InChIKeyBAKBZAPVCALCJE-UHFFFAOYSA-N
XLogP3.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.24
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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Related Compounds

2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
CID 155578333
2-cyclopentyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
CID 155578248
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-methoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
CID 155578415
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-phenoxy-N-prop-2-ynylbenzenesulfonamide
CID 155578235
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(4-phenylmethoxyphenoxy)-N-prop-2-ynylbenzenesulfonamide
CID 155578444
benzene;2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 160690203
N-cyclopropyl-3-fluoro-4-methoxy-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697628
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-prop-2-ynylbenzamide
CID 115532616
N-cyclopropyl-3-fluoro-4-methoxy-N-(2,3,4,5,6-pentafluorophenyl)sulfanylaniline
CID 138498242
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
3-fluoro-4-methoxy-N-propyl-N-prop-2-ynylbenzamide
CID 78970638
1,2,3,4-tetrafluoro-5-[(3-fluoro-4-methoxyphenoxy)methyl]-6-methylsulfonylbenzene
CID 167079785

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide (CID 155578497) is 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide is C#CCN(c1ccc(OC)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1OCC1COC1.
What is the InChIKey of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is BAKBZAPVCALCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO5S/c1-3-6-26(12-4-5-14(29-2)13(21)7-12)32(27,28)20-18(25)16(23)15(22)17(24)19(20)31-10-11-8-30-9-11/h1,4-5,7,11H,6,8-10H2,2H3.
What are the key properties of 2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide?
2,3,4,5-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-6-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 477.41 g/mol, XLogP of 3.24, 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-(oxetan-3-ylmethoxy)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).