4-benzhydrylsulfonylbutanenitrile

C17H17NO2S — CID 82183219

IUPAC4-benzhydrylsulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c18-13-7-8-14-21(19,20)17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,14H2
InChIKeyPCODSNVSXSSGIW-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.49
Rot. Bonds6

About 4-benzhydrylsulfonylbutanenitrile

4-benzhydrylsulfonylbutanenitrile (PubChem CID 82183219) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-benzhydrylsulfonylbutanenitrile.

Molecular Properties

Compound Name4-benzhydrylsulfonylbutanenitrile
PubChem CID82183219
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-benzhydrylsulfonylbutanenitrile
SMILESN#CCCCS(=O)(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO2S/c18-13-7-8-14-21(19,20)17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,14H2
InChIKeyPCODSNVSXSSGIW-UHFFFAOYSA-N
XLogP3.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydrylsulfonylpropan-2-one
CID 21035141
3-benzhydrylsulfonylpropyl prop-2-enoate
CID 175221844
N,N,N',N'-tetrakis(7-cyanoheptyl)-1-phenylmethanedisulfonamide
CID 159335423
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
2-(2-cyanoethylsulfonyl)-N-(1-phenylethyl)acetamide
CID 82181529
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
CID 95621949
2-(2-benzhydrylsulfonylethoxy)-N,N-dimethylethanamine
CID 23695
4-(4-propan-2-ylphenyl)sulfonylbutanenitrile
CID 64692191
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
4-iodo-4-phenylbutanenitrile
CID 57240454

Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylsulfonylbutanenitrile?
The IUPAC name of 4-benzhydrylsulfonylbutanenitrile (CID 82183219) is 4-benzhydrylsulfonylbutanenitrile.
What is the SMILES notation for 4-benzhydrylsulfonylbutanenitrile?
The canonical SMILES for 4-benzhydrylsulfonylbutanenitrile is N#CCCCS(=O)(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydrylsulfonylbutanenitrile?
The InChIKey is PCODSNVSXSSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c18-13-7-8-14-21(19,20)17(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,14H2.
What are the key properties of 4-benzhydrylsulfonylbutanenitrile?
4-benzhydrylsulfonylbutanenitrile has a molecular weight of 299.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylsulfonylbutanenitrile is sourced from PubChem (CID 82183219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).