3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile

C22H22ClNO4S — CID 153404221

IUPAC3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(Cl)c1
InChIInChI=1S/C22H22ClNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2
InChIKeyMRBZCNAHGLXNKP-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.59
Rot. Bonds4

About 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile

3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile (PubChem CID 153404221) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
PubChem CID153404221
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(Cl)c1
InChIInChI=1S/C22H22ClNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2
InChIKeyMRBZCNAHGLXNKP-UHFFFAOYSA-N
XLogP4.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile (CID 153404221) is 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(S(=O)(=O)CC3CCC4(CC3)OCCO4)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile?
The InChIKey is MRBZCNAHGLXNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c23-21-13-17(14-24)1-6-20(21)18-2-4-19(5-3-18)29(25,26)15-16-7-9-22(10-8-16)27-11-12-28-22/h1-6,13,16H,7-12,15H2.
What are the key properties of 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile?
3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile has a molecular weight of 431.94 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]benzonitrile is sourced from PubChem (CID 153404221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).