3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile

C27H29ClN2O4S — CID 159547442

IUPAC3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cccc(CS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C27H29ClN2O4S/c1-5-13-33-26-19(16-29)14-21(15-25(26)28)27(2,3)20-9-11-24(12-10-20)34-17-22-7-6-8-23(30-22)18-35(4,31)32/h6-12,14-15H,5,13,17-18H2,1-4H3
InChIKeySUFRQFBUPXITCI-UHFFFAOYSA-N
MW513.06 g/mol
LogP5.84
Rot. Bonds10

About 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile

3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile (PubChem CID 159547442) has the molecular formula C27H29ClN2O4S and a molecular weight of 513.06 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
PubChem CID159547442
Molecular FormulaC27H29ClN2O4S
Molecular Weight513.06 g/mol
Exact Mass512.15
IUPAC Name3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cccc(CS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C27H29ClN2O4S/c1-5-13-33-26-19(16-29)14-21(15-25(26)28)27(2,3)20-9-11-24(12-10-20)34-17-22-7-6-8-23(30-22)18-35(4,31)32/h6-12,14-15H,5,13,17-18H2,1-4H3
InChIKeySUFRQFBUPXITCI-UHFFFAOYSA-N
XLogP5.84
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile (CID 159547442) is 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3cccc(CS(C)(=O)=O)n3)cc2)cc1C#N.
What is the InChIKey of 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
The InChIKey is SUFRQFBUPXITCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O4S/c1-5-13-33-26-19(16-29)14-21(15-25(26)28)27(2,3)20-9-11-24(12-10-20)34-17-22-7-6-8-23(30-22)18-35(4,31)32/h6-12,14-15H,5,13,17-18H2,1-4H3.
What are the key properties of 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile?
3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile has a molecular weight of 513.06 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[6-(methylsulfonylmethyl)-2-pyridinyl]methoxy]phenyl]propan-2-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 159547442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).