N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide

C13H22N2O2S2 — CID 63981200

IUPACN,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
SMILESCSCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O2S2/c1-11(14-9-10-18-4)12-5-7-13(8-6-12)19(16,17)15(2)3/h5-8,11,14H,9-10H2,1-4H3
InChIKeyOHCXNBMQJLAVBD-UHFFFAOYSA-N
MW302.47 g/mol
LogP1.95
Rot. Bonds7

About N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide

N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide (PubChem CID 63981200) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
PubChem CID63981200
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC NameN,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
SMILESCSCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O2S2/c1-11(14-9-10-18-4)12-5-7-13(8-6-12)19(16,17)15(2)3/h5-8,11,14H,9-10H2,1-4H3
InChIKeyOHCXNBMQJLAVBD-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168
4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
N-methyl-N-(2-methylsulfanylethyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 115986114
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
N,N-dimethyl-4-[1-(1-methylsulfanylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 115677186
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
4-[1-(ethylamino)ethyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986126
N,N-dimethyl-4-[(1S)-1-[(4-propan-2-ylphenyl)methylamino]ethyl]benzenesulfonamide
CID 94195074
4-[1-[2-(4-methoxyphenoxy)ethylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 71862788
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide (CID 63981200) is N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide is CSCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide?
The InChIKey is OHCXNBMQJLAVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-11(14-9-10-18-4)12-5-7-13(8-6-12)19(16,17)15(2)3/h5-8,11,14H,9-10H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide?
N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[1-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 63981200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).