4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C15H22N2O2S2 — CID 91662634

IUPAC4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O2S2/c1-15(2,12-16)9-10-20-11-13-5-7-14(8-6-13)21(18,19)17(3)4/h5-8H,9-11H2,1-4H3
InChIKeyGXKZVVANYWGTKP-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.11
Rot. Bonds7

About 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 91662634) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID91662634
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H22N2O2S2/c1-15(2,12-16)9-10-20-11-13-5-7-14(8-6-13)21(18,19)17(3)4/h5-8H,9-11H2,1-4H3
InChIKeyGXKZVVANYWGTKP-UHFFFAOYSA-N
XLogP3.11
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide
CID 91662631
4-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59667875
4-(2-chloropropyl)-N,N-dimethylbenzenesulfonamide
CID 63205177
N,N-dimethyl-4-(2-methylpropyl)benzenesulfonamide
CID 14574391
[4-(dimethylsulfamoyl)phenyl]methanesulfonic acid
CID 175413171
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 161423385
2,2-dimethyl-4-(4-methylsulfonylphenyl)sulfonylbutanenitrile
CID 65262937
4-(3-cyano-3-methylbutoxy)benzenesulfonyl chloride
CID 82917850
4-(2,2-dicyanoethenylamino)-N,N-dimethylbenzenesulfonamide
CID 2542501
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076
1-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethylmethanesulfonamide
CID 124927946
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 91662634) is 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)cc1.
What is the InChIKey of 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GXKZVVANYWGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-15(2,12-16)9-10-20-11-13-5-7-14(8-6-13)21(18,19)17(3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 326.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 91662634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).