N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide

C13H18N2O2S — CID 97243583

IUPACN-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)8-12-4-6-13(7-5-12)18(16,17)15-11(3)9-14/h4-7,10-11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyZSAWRICSTXWBLD-LLVKDONJSA-N
MW266.37 g/mol
LogP2.08
Rot. Bonds5

About N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide

N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 97243583) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
PubChem CID97243583
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1
InChIInChI=1S/C13H18N2O2S/c1-10(2)8-12-4-6-13(7-5-12)18(16,17)15-11(3)9-14/h4-7,10-11,15H,8H2,1-3H3/t11-/m1/s1
InChIKeyZSAWRICSTXWBLD-LLVKDONJSA-N
XLogP2.08
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 19681167
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
4-(2-methylpropyl)-N-(1-phenylethyl)benzenesulfonamide
CID 19680813
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
4-(2-methylpropyl)-N-[1-(4-propylphenyl)ethyl]benzenesulfonamide
CID 22204673
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22208862
N-[(2-methylpropan-2-yl)oxy]-4-(2-methylpropyl)benzenesulfonamide
CID 82723408
N-[(1S)-1-cyanoethyl]-3-propan-2-ylbenzenesulfonamide
CID 97243584
4-(2-methylpropyl)-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 17388107

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide (CID 97243583) is N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)N[C@H](C)C#N)cc1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZSAWRICSTXWBLD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-10(2)8-12-4-6-13(7-5-12)18(16,17)15-11(3)9-14/h4-7,10-11,15H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 266.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 97243583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).