2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide

C23H21F3N2O4S — CID 129195972

IUPAC2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C23H21F3N2O4S/c24-23(25,26)14-33(30,31)28-20-7-2-1-6-18(20)15-8-9-19-21(12-15)32-13-16(22(19)29)11-17-5-3-4-10-27-17/h1-10,12,16,22,28-29H,11,13-14H2/t16-,22+/m0/s1
InChIKeyXTZCAEIXDVYGKR-KSFYIVLOSA-N
MW478.49 g/mol
LogP4.34
Rot. Bonds6

About 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide

2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide (PubChem CID 129195972) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
PubChem CID129195972
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C23H21F3N2O4S/c24-23(25,26)14-33(30,31)28-20-7-2-1-6-18(20)15-8-9-19-21(12-15)32-13-16(22(19)29)11-17-5-3-4-10-27-17/h1-10,12,16,22,28-29H,11,13-14H2/t16-,22+/m0/s1
InChIKeyXTZCAEIXDVYGKR-KSFYIVLOSA-N
XLogP4.34
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide (CID 129195972) is 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The InChIKey is XTZCAEIXDVYGKR-KSFYIVLOSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c24-23(25,26)14-33(30,31)28-20-7-2-1-6-18(20)15-8-9-19-21(12-15)32-13-16(22(19)29)11-17-5-3-4-10-27-17/h1-10,12,16,22,28-29H,11,13-14H2/t16-,22+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide has a molecular weight of 478.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 129195972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).