4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile

C16H21NO3S — CID 162414777

IUPAC4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile
SMILESCO[C@@](CS(=O)(=O)CCCC#N)(c1ccccc1)C1CC1
InChIInChI=1S/C16H21NO3S/c1-20-16(15-9-10-15,14-7-3-2-4-8-14)13-21(18,19)12-6-5-11-17/h2-4,7-8,15H,5-6,9-10,12-13H2,1H3/t16-/m0/s1
InChIKeyXUYHMKTVEZUEAS-INIZCTEOSA-N
MW307.42 g/mol
LogP2.66
Rot. Bonds8

About 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile

4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile (PubChem CID 162414777) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile
PubChem CID162414777
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile
SMILESCO[C@@](CS(=O)(=O)CCCC#N)(c1ccccc1)C1CC1
InChIInChI=1S/C16H21NO3S/c1-20-16(15-9-10-15,14-7-3-2-4-8-14)13-21(18,19)12-6-5-11-17/h2-4,7-8,15H,5-6,9-10,12-13H2,1H3/t16-/m0/s1
InChIKeyXUYHMKTVEZUEAS-INIZCTEOSA-N
XLogP2.66
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
[diphenyl-(4-propan-2-ylcyclohexyl)methyl]benzene;isocyanic acid
CID 159354633
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2-methylpropan-2-yl]benzene
CID 158308844
4-benzhydrylsulfonylbutanenitrile
CID 82183219
5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile
CID 60527948
4-(2-phenylpropan-2-yloxy)butanenitrile
CID 174653119
3-[2-[3,3-bis(4-methoxyphenyl)-3-phenylpropyl]sulfonylethyl-[di(propan-2-yl)amino]-dihydroxy-λ5-phosphanyl]propanenitrile
CID 70018827
4-cyano-N-ethyl-N-phenylbutane-1-sulfonamide
CID 28704824
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile?
The IUPAC name of 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile (CID 162414777) is 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile.
What is the SMILES notation for 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile?
The canonical SMILES for 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile is CO[C@@](CS(=O)(=O)CCCC#N)(c1ccccc1)C1CC1.
What is the InChIKey of 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile?
The InChIKey is XUYHMKTVEZUEAS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-16(15-9-10-15,14-7-3-2-4-8-14)13-21(18,19)12-6-5-11-17/h2-4,7-8,15H,5-6,9-10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile?
4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile has a molecular weight of 307.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-cyclopropyl-2-methoxy-2-phenylethyl]sulfonylbutanenitrile is sourced from PubChem (CID 162414777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).