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

C19H14F5NO4S — CID 155578333

IUPAC2-cyclopropyloxy-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)c1OC1CC1
InChIInChI=1S/C19H14F5NO4S/c1-3-8-25(10-4-7-13(28-2)12(20)9-10)30(26,27)19-17(24)15(22)14(21)16(23)18(19)29-11-5-6-11/h1,4,7,9,11H,5-6,8H2,2H3
InChIKeyGUSAJKCXVGOHJA-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.76
Rot. Bonds7

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

2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 155578333) has the molecular formula C19H14F5NO4S and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID155578333
Molecular FormulaC19H14F5NO4S
Molecular Weight447.38 g/mol
Exact Mass447.06
IUPAC Name2-cyclopropyloxy-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)c1OC1CC1
InChIInChI=1S/C19H14F5NO4S/c1-3-8-25(10-4-7-13(28-2)12(20)9-10)30(26,27)19-17(24)15(22)14(21)16(23)18(19)29-11-5-6-11/h1,4,7,9,11H,5-6,8H2,2H3
InChIKeyGUSAJKCXVGOHJA-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.76
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-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide (CID 155578333) is 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-cyclopropyloxy-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)c1OC1CC1.
What is the InChIKey of 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is GUSAJKCXVGOHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5NO4S/c1-3-8-25(10-4-7-13(28-2)12(20)9-10)30(26,27)19-17(24)15(22)14(21)16(23)18(19)29-11-5-6-11/h1,4,7,9,11H,5-6,8H2,2H3.
What are the key properties of 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide?
2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 447.38 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-3,4,5,6-tetrafluoro-N-(3-fluoro-4-methoxyphenyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 155578333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).