1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide

C19H20F4N2O4S — CID 140666010

IUPAC1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)S(N)(=O)=O
InChIInChI=1S/C19H20F4N2O4S/c1-17(2,30(24,26)27)11-18(7-9-28-15-4-3-8-25-16(15)18)12-5-6-14(13(20)10-12)29-19(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,26,27)/t18-/m0/s1
InChIKeyNXVXBESLQABNHI-SFHVURJKSA-N
MW448.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide

1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide (PubChem CID 140666010) has the molecular formula C19H20F4N2O4S and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound Name1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide
PubChem CID140666010
Molecular FormulaC19H20F4N2O4S
Molecular Weight448.44 g/mol
Exact Mass448.11
IUPAC Name1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)S(N)(=O)=O
InChIInChI=1S/C19H20F4N2O4S/c1-17(2,30(24,26)27)11-18(7-9-28-15-4-3-8-25-16(15)18)12-5-6-14(13(20)10-12)29-19(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,26,27)/t18-/m0/s1
InChIKeyNXVXBESLQABNHI-SFHVURJKSA-N
XLogP3.65
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide (CID 140666010) is 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide is CC(C)(C[C@]1(c2ccc(OC(F)(F)F)c(F)c2)CCOc2cccnc21)S(N)(=O)=O.
What is the InChIKey of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is NXVXBESLQABNHI-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20F4N2O4S/c1-17(2,30(24,26)27)11-18(7-9-28-15-4-3-8-25-16(15)18)12-5-6-14(13(20)10-12)29-19(21,22)23/h3-6,8,10H,7,9,11H2,1-2H3,(H2,24,26,27)/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide?
1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 448.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 140666010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).