N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide

C15H20N2O3S — CID 75381878

IUPACN-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide
SMILESCC(C#N)(CCc1ccccc1)NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H20N2O3S/c1-15(12-16,10-8-13-6-4-3-5-7-13)17-14(18)9-11-21(2,19)20/h3-7H,8-11H2,1-2H3,(H,17,18)
InChIKeyUSUYLNMEHYTAQA-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.45
Rot. Bonds7

About N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide

N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide (PubChem CID 75381878) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide
PubChem CID75381878
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide
SMILESCC(C#N)(CCc1ccccc1)NC(=O)CCS(C)(=O)=O
InChIInChI=1S/C15H20N2O3S/c1-15(12-16,10-8-13-6-4-3-5-7-13)17-14(18)9-11-21(2,19)20/h3-7H,8-11H2,1-2H3,(H,17,18)
InChIKeyUSUYLNMEHYTAQA-UHFFFAOYSA-N
XLogP1.45
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropan-2-yl)-3-phenylpropanamide
CID 55029032
3-tert-butyl-N-(2-cyano-4-phenylbutan-2-yl)-1-methylpyrazole-5-carboxamide
CID 71967815
5-cyano-N-[(2S)-2-cyano-4-phenylbutan-2-yl]-6-methylpyridine-2-carboxamide
CID 96515487
benzyl N-[2-cyano-5-(trimethyl-λ4-sulfanyl)pentan-2-yl]carbamate
CID 118488455
N-(2-cyano-4-phenylbutan-2-yl)-5-propan-2-yl-1,3-oxazole-4-carboxamide
CID 75381879
N-(1-cyano-1-hydroxy-3-phenylpropyl)acetamide
CID 141033040
2-methyl-2-(2-methylanilino)-4-phenylbutanenitrile
CID 60990377
N-[(2R)-2-cyano-4-phenylbutan-2-yl]-5-(furan-2-yl)-1,3-oxazole-4-carboxamide
CID 97238400
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
N-(2-cyanopropan-2-yl)-2-phenylethanesulfonamide
CID 79017328
2-[benzenesulfonyl(methyl)amino]-N-[(2S)-2-cyanobutan-2-yl]acetamide
CID 95382709
2-(4-chloroanilino)-2-methyl-4-phenylbutanenitrile
CID 60987654

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide?
The IUPAC name of N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide (CID 75381878) is N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide?
The canonical SMILES for N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide is CC(C#N)(CCc1ccccc1)NC(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide?
The InChIKey is USUYLNMEHYTAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(12-16,10-8-13-6-4-3-5-7-13)17-14(18)9-11-21(2,19)20/h3-7H,8-11H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide?
N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide has a molecular weight of 308.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-phenylbutan-2-yl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 75381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).