4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

C19H23FN2O4S — CID 91629849

IUPAC4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1F
InChIInChI=1S/C19H23FN2O4S/c1-2-26-18-6-5-16(12-17(18)20)27(23,24)22-19(14-7-10-25-11-8-14)15-4-3-9-21-13-15/h3-6,9,12-14,19,22H,2,7-8,10-11H2,1H3
InChIKeySRXQRYHMDQBAGD-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.07
Rot. Bonds7

About 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide

4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (PubChem CID 91629849) has the molecular formula C19H23FN2O4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
PubChem CID91629849
Molecular FormulaC19H23FN2O4S
Molecular Weight394.47 g/mol
Exact Mass394.14
IUPAC Name4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1F
InChIInChI=1S/C19H23FN2O4S/c1-2-26-18-6-5-16(12-17(18)20)27(23,24)22-19(14-7-10-25-11-8-14)15-4-3-9-21-13-15/h3-6,9,12-14,19,22H,2,7-8,10-11H2,1H3
InChIKeySRXQRYHMDQBAGD-UHFFFAOYSA-N
XLogP3.07
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide (CID 91629849) is 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(c2cccnc2)C2CCOCC2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
The InChIKey is SRXQRYHMDQBAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4S/c1-2-26-18-6-5-16(12-17(18)20)27(23,24)22-19(14-7-10-25-11-8-14)15-4-3-9-21-13-15/h3-6,9,12-14,19,22H,2,7-8,10-11H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide?
4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide has a molecular weight of 394.47 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-[oxan-4-yl(pyridin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 91629849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).