3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide

C14H20N2O2S — CID 95621949

IUPAC3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
SMILESCC[C@H](Cc1ccccc1)NS(=O)(=O)CCCC#N
InChIInChI=1S/C14H20N2O2S/c1-2-14(12-13-8-4-3-5-9-13)16-19(17,18)11-7-6-10-15/h3-5,8-9,14,16H,2,6-7,11-12H2,1H3/t14-/m1/s1
InChIKeyARWLRGJXSPEBAV-CQSZACIVSA-N
MW280.39 g/mol
LogP2.23
Rot. Bonds8

About 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide

3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide (PubChem CID 95621949) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
PubChem CID95621949
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide
SMILESCC[C@H](Cc1ccccc1)NS(=O)(=O)CCCC#N
InChIInChI=1S/C14H20N2O2S/c1-2-14(12-13-8-4-3-5-9-13)16-19(17,18)11-7-6-10-15/h3-5,8-9,14,16H,2,6-7,11-12H2,1H3/t14-/m1/s1
InChIKeyARWLRGJXSPEBAV-CQSZACIVSA-N
XLogP2.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxypropane-1-sulfonamide
CID 65031129
N-(1-chloro-3-phenylpropan-2-yl)ethanesulfonamide
CID 65030823
N-hex-5-yn-3-yl-2-phenylethanesulfonamide
CID 115650500
N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
CID 65030566
methyl (3R)-3-(3-methylsulfonylpropylsulfonylamino)-4-phenylbutanoate
CID 96527775
3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
CID 56787518
3-[(1-hydroxy-3-phenylpropan-2-yl)sulfamoyl]propanoic acid
CID 63261722
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
N-methoxy-1-phenylbutan-2-amine
CID 82707148
N-(1-chloro-3-phenylpropan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 79601129
3-phenyl-N-(1-phenylethyl)propane-1-sulfonamide
CID 110755445

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide (CID 95621949) is 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide is CC[C@H](Cc1ccccc1)NS(=O)(=O)CCCC#N.
What is the InChIKey of 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide?
The InChIKey is ARWLRGJXSPEBAV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-14(12-13-8-4-3-5-9-13)16-19(17,18)11-7-6-10-15/h3-5,8-9,14,16H,2,6-7,11-12H2,1H3/t14-/m1/s1.
What are the key properties of 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide?
3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2R)-1-phenylbutan-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 95621949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).