(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide

C14H18N2O3S2 — CID 94801229

IUPAC(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide
SMILESCCCCS[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-9-20-11(2)14(17)16-21(18,19)13-7-5-12(10-15)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyQZSBXKJXLBJGQN-NSHDSACASA-N
MW326.44 g/mol
LogP2.28
Rot. Bonds7

About (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide

(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide (PubChem CID 94801229) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide
PubChem CID94801229
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide
SMILESCCCCS[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O3S2/c1-3-4-9-20-11(2)14(17)16-21(18,19)13-7-5-12(10-15)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyQZSBXKJXLBJGQN-NSHDSACASA-N
XLogP2.28
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-N-(3-cyanophenyl)sulfonylpropanamide
CID 51089859
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
2-butylsulfanyl-N-(4-ethylsulfonylphenyl)propanamide
CID 60546759
4-cyano-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996357
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
2-butylsulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 60546381
4-cyano-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 47392283
4-cyano-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239018
4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
N-butyl-4-[(4-cyanophenyl)sulfamoyl]-N-methylbenzamide
CID 109061458
4-[[4-(2-butylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928798
(Z)-N-(4-cyanophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enamide
CID 97456090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide?
The IUPAC name of (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide (CID 94801229) is (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide.
What is the SMILES notation for (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide?
The canonical SMILES for (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide is CCCCS[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide?
The InChIKey is QZSBXKJXLBJGQN-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-3-4-9-20-11(2)14(17)16-21(18,19)13-7-5-12(10-15)6-8-13/h5-8,11H,3-4,9H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide?
(2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide has a molecular weight of 326.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butylsulfanyl-N-(4-cyanophenyl)sulfonylpropanamide is sourced from PubChem (CID 94801229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).