1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide

C21H20F2N2O5S — CID 129195771

IUPAC1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1ncco1)[C@@H]2O
InChIInChI=1S/C21H20F2N2O5S/c1-21(22,23)31(27,28)25-17-5-3-2-4-15(17)13-6-7-16-18(10-13)30-12-14(20(16)26)11-19-24-8-9-29-19/h2-10,14,20,25-26H,11-12H2,1H3/t14?,20-/m0/s1
InChIKeyKSACUHODNAYPDH-LGTGAQBVSA-N
MW450.46 g/mol
LogP3.98
Rot. Bonds6

About 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide

1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide (PubChem CID 129195771) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
PubChem CID129195771
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide
SMILESCC(F)(F)S(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1ncco1)[C@@H]2O
InChIInChI=1S/C21H20F2N2O5S/c1-21(22,23)31(27,28)25-17-5-3-2-4-15(17)13-6-7-16-18(10-13)30-12-14(20(16)26)11-19-24-8-9-29-19/h2-10,14,20,25-26H,11-12H2,1H3/t14?,20-/m0/s1
InChIKeyKSACUHODNAYPDH-LGTGAQBVSA-N
XLogP3.98
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide (CID 129195771) is 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide is CC(F)(F)S(=O)(=O)Nc1ccccc1-c1ccc2c(c1)OCC(Cc1ncco1)[C@@H]2O.
What is the InChIKey of 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
The InChIKey is KSACUHODNAYPDH-LGTGAQBVSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-21(22,23)31(27,28)25-17-5-3-2-4-15(17)13-6-7-16-18(10-13)30-12-14(20(16)26)11-19-24-8-9-29-19/h2-10,14,20,25-26H,11-12H2,1H3/t14?,20-/m0/s1.
What are the key properties of 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide?
1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide has a molecular weight of 450.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[2-[(4S)-4-hydroxy-3-(1,3-oxazol-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 129195771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).