4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile

C22H21F2NO6S2 — CID 25165012

IUPAC4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile
SMILESCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H21F2NO6S2/c1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h2-7,16,19H,8-11,13H2,1H3/t16-,19-,22-/m0/s1
InChIKeyMLWGZDGBSJDMEV-BPXKWBHBSA-N
MW497.54 g/mol
LogP2.74
Rot. Bonds5

About 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile

4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile (PubChem CID 25165012) has the molecular formula C22H21F2NO6S2 and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile
PubChem CID25165012
Molecular FormulaC22H21F2NO6S2
Molecular Weight497.54 g/mol
Exact Mass497.08
IUPAC Name4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile
SMILESCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12
InChIInChI=1S/C22H21F2NO6S2/c1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h2-7,16,19H,8-11,13H2,1H3/t16-,19-,22-/m0/s1
InChIKeyMLWGZDGBSJDMEV-BPXKWBHBSA-N
XLogP2.74
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile (CID 25165012) is 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile is CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12.
What is the InChIKey of 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile?
The InChIKey is MLWGZDGBSJDMEV-BPXKWBHBSA-N. The full InChI is InChI=1S/C22H21F2NO6S2/c1-32(26,27)11-8-19-16-13-31-21-18(24)7-6-17(23)20(21)22(16,9-10-30-19)33(28,29)15-4-2-14(12-25)3-5-15/h2-7,16,19H,8-11,13H2,1H3/t16-,19-,22-/m0/s1.
What are the key properties of 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile?
4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile has a molecular weight of 497.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,4aS,10bS)-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromen-10b-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 25165012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).