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

C15H26N2O2S2 — CID 115677168

IUPACN,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
SMILESCSCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H26N2O2S2/c1-13(16-11-5-6-12-20-4)14-7-9-15(10-8-14)21(18,19)17(2)3/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyPEAPZJMDVWMPHX-UHFFFAOYSA-N
MW330.52 g/mol
LogP2.73
Rot. Bonds9

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

N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide (PubChem CID 115677168) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
PubChem CID115677168
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC NameN,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
SMILESCSCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C15H26N2O2S2/c1-13(16-11-5-6-12-20-4)14-7-9-15(10-8-14)21(18,19)17(2)3/h7-10,13,16H,5-6,11-12H2,1-4H3
InChIKeyPEAPZJMDVWMPHX-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.73
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-(2-methylsulfanylethylamino)ethyl]benzenesulfonamide
CID 63981200
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
4-[1-(hex-5-ynylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 103903594
4-[1-(4-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 107270144
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
N-methyl-N-(2-methylsulfanylethyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 115986114
4-[1-(3,3-dimethylbutylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115676311
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
N,N-dimethyl-4-[1-(1-methylsulfanylpropan-2-ylamino)ethyl]benzenesulfonamide
CID 115677186
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
4-[1-(3-hydroxypentylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 115729207

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide (CID 115677168) is N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide is CSCCCCNC(C)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide?
The InChIKey is PEAPZJMDVWMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-13(16-11-5-6-12-20-4)14-7-9-15(10-8-14)21(18,19)17(2)3/h7-10,13,16H,5-6,11-12H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide?
N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide has a molecular weight of 330.52 g/mol, XLogP of 2.73, 9 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-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 115677168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).