3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide

C16H25NO3S2 — CID 95335895

IUPAC3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C[S@@](=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO3S2/c1-17(2)22(19,20)16-10-6-9-15(11-16)13-21(18)12-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3/t21-/m0/s1
InChIKeyUJWUNGYUPNUKII-NRFANRHFSA-N
MW343.51 g/mol
LogP2.77
Rot. Bonds6

About 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 95335895) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID95335895
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(C[S@@](=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO3S2/c1-17(2)22(19,20)16-10-6-9-15(11-16)13-21(18)12-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3/t21-/m0/s1
InChIKeyUJWUNGYUPNUKII-NRFANRHFSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[(R)-[3-(dimethylsulfamoyl)phenyl]methylsulfinyl]acetamide
CID 95763029
[3-(dimethylsulfamoyl)phenyl]methyl 3-cyclopentylpropanoate
CID 55315154
N,N-dimethyl-3-[[(S)-(3-methyl-1,2-oxazol-5-yl)methylsulfinyl]methyl]benzenesulfonamide
CID 95569963
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
4-cyclohexyl-N-[3-(dimethylsulfamoyl)phenyl]butanamide
CID 24819422
N,N-dimethyl-3-[[(2R)-oxolan-2-yl]methylsulfonylmethyl]benzenesulfonamide
CID 95382932
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
3-(cyclopentylamino)-N,N-dimethylbenzenesulfonamide
CID 43715534

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide (CID 95335895) is 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(C[S@@](=O)CC2CCCCC2)c1.
What is the InChIKey of 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UJWUNGYUPNUKII-NRFANRHFSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-17(2)22(19,20)16-10-6-9-15(11-16)13-21(18)12-14-7-4-3-5-8-14/h6,9-11,14H,3-5,7-8,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 343.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-cyclohexylmethylsulfinyl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 95335895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).