2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine

C22H26FNO4S — CID 123513120

IUPAC2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine
SMILESCc1cc(-c2ccc(F)cn2)ccc1OCC1COCCC1CS(=O)(=O)C1CC1
InChIInChI=1S/C22H26FNO4S/c1-15-10-16(21-6-3-19(23)11-24-21)2-7-22(15)28-13-18-12-27-9-8-17(18)14-29(25,26)20-4-5-20/h2-3,6-7,10-11,17-18,20H,4-5,8-9,12-14H2,1H3
InChIKeyVAIVTSXKSKYAPL-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.80
Rot. Bonds7

About 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine

2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine (PubChem CID 123513120) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine.

Molecular Properties

Compound Name2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine
PubChem CID123513120
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine
SMILESCc1cc(-c2ccc(F)cn2)ccc1OCC1COCCC1CS(=O)(=O)C1CC1
InChIInChI=1S/C22H26FNO4S/c1-15-10-16(21-6-3-19(23)11-24-21)2-7-22(15)28-13-18-12-27-9-8-17(18)14-29(25,26)20-4-5-20/h2-3,6-7,10-11,17-18,20H,4-5,8-9,12-14H2,1H3
InChIKeyVAIVTSXKSKYAPL-UHFFFAOYSA-N
XLogP3.80
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine?
The IUPAC name of 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine (CID 123513120) is 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine.
What is the SMILES notation for 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine?
The canonical SMILES for 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine is Cc1cc(-c2ccc(F)cn2)ccc1OCC1COCCC1CS(=O)(=O)C1CC1.
What is the InChIKey of 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine?
The InChIKey is VAIVTSXKSKYAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-15-10-16(21-6-3-19(23)11-24-21)2-7-22(15)28-13-18-12-27-9-8-17(18)14-29(25,26)20-4-5-20/h2-3,6-7,10-11,17-18,20H,4-5,8-9,12-14H2,1H3.
What are the key properties of 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine?
2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine has a molecular weight of 419.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine is sourced from PubChem (CID 123513120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).