N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

C15H26N2O2S2 — CID 106080889

IUPACN-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCSC(C)(C)CNS(=O)(=O)c1cccc(CNC(C)C)c1
InChIInChI=1S/C15H26N2O2S2/c1-12(2)16-10-13-7-6-8-14(9-13)21(18,19)17-11-15(3,4)20-5/h6-9,12,16-17H,10-11H2,1-5H3
InChIKeyMESQTAKKZHJXFS-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.60
Rot. Bonds8

About N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide

N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 106080889) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID106080889
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCSC(C)(C)CNS(=O)(=O)c1cccc(CNC(C)C)c1
InChIInChI=1S/C15H26N2O2S2/c1-12(2)16-10-13-7-6-8-14(9-13)21(18,19)17-11-15(3,4)20-5/h6-9,12,16-17H,10-11H2,1-5H3
InChIKeyMESQTAKKZHJXFS-UHFFFAOYSA-N
XLogP2.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
CID 114141820
N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
3-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071641
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106057582
N-(2-amino-2-methylpropyl)-3-(methoxymethyl)benzenesulfonamide
CID 99819230
N-[[3-(1,1-difluoroethyl)phenyl]methyl]propan-2-amine
CID 116992438
2,2-dimethyl-N-[3-[(propan-2-ylamino)methyl]phenyl]propane-1-sulfonamide
CID 106911370
3-(aminomethyl)-N-(2,2-dimethylbutyl)benzenesulfonamide
CID 103461066
3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 35395491
N-(2-amino-2-ethylbutyl)-3-ethylbenzenesulfonamide
CID 119990108
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 106080889) is N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is CSC(C)(C)CNS(=O)(=O)c1cccc(CNC(C)C)c1.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is MESQTAKKZHJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-12(2)16-10-13-7-6-8-14(9-13)21(18,19)17-11-15(3,4)20-5/h6-9,12,16-17H,10-11H2,1-5H3.
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide?
N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 330.52 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 106080889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).