[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride

C23H27ClN2O2S — CID 161175679

IUPAC[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride
SMILESCC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(CS(=O)(=O)Cl)C1
InChIInChI=1S/C23H27ClN2O2S/c1-22(2,26-15-19(16-26)17-29(24,27)28)13-14-23(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19H,13-17H2,1-2H3
InChIKeyURTTZBAYHDRPRS-UHFFFAOYSA-N
MW431.00 g/mol
LogP4.56
Rot. Bonds8

About [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride

[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride (PubChem CID 161175679) has the molecular formula C23H27ClN2O2S and a molecular weight of 431.00 g/mol. Its IUPAC name is [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride
PubChem CID161175679
Molecular FormulaC23H27ClN2O2S
Molecular Weight431.00 g/mol
Exact Mass430.15
IUPAC Name[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride
SMILESCC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(CS(=O)(=O)Cl)C1
InChIInChI=1S/C23H27ClN2O2S/c1-22(2,26-15-19(16-26)17-29(24,27)28)13-14-23(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19H,13-17H2,1-2H3
InChIKeyURTTZBAYHDRPRS-UHFFFAOYSA-N
XLogP4.56
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3R)-3-phenyl-2-azaspiro[3.5]nonan-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 164639285
Methyl [4-cyano-1-prop-2-enyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]azetidin-2-yl]methanesulfonate
CID 174226265
2-Benzylsulfonyl-7-(2-methylpropyl)-2,7-diazaspiro[3.5]nonane
CID 134078815
3-(4-Cyano-4-phenylpiperidin-1-yl)propane-1-sulfonic acid
CID 11738379
alpha,alpha-Diphenyl-alpha-(1-isopropyl-3-azetidinyl)acetonitrile
CID 12822282
[1-(5-Cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl] methanesulfonate
CID 54757763
[1-[1-(3-Cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate
CID 54757861
4-Phenyl-1-propylsulfonylpiperidine-4-carbonitrile
CID 57435221
2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
CID 59816086
4-Phenyl-1-propylsulfonylpiperidine-4-carbonitrile;propane-1-sulfonyl chloride
CID 87608440
2-(4-Cyano-4-phenylpiperidin-1-yl)ethanesulfonic acid
CID 88896254
2-[(3S)-1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
CID 141076211

Frequently Asked Questions

What is the IUPAC name of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride (CID 161175679) is [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride is CC(C)(CCC(C#N)(c1ccccc1)c1ccccc1)N1CC(CS(=O)(=O)Cl)C1.
What is the InChIKey of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride?
The InChIKey is URTTZBAYHDRPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2S/c1-22(2,26-15-19(16-26)17-29(24,27)28)13-14-23(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19H,13-17H2,1-2H3.
What are the key properties of [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride?
[1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride has a molecular weight of 431.00 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-cyano-2-methyl-5,5-diphenylpentan-2-yl)azetidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 161175679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).