3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide

C14H23ClN2O2S2 — CID 106092373

IUPAC3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide
SMILESCCC(CC)(CNS(=O)(=O)c1ccc(Cl)c(CN)c1)SC
InChIInChI=1S/C14H23ClN2O2S2/c1-4-14(5-2,20-3)10-17-21(18,19)12-6-7-13(15)11(8-12)9-16/h6-8,17H,4-5,9-10,16H2,1-3H3
InChIKeyIPXSVOKXBDBGJJ-UHFFFAOYSA-N
MW350.94 g/mol
LogP3.00
Rot. Bonds8

About 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide (PubChem CID 106092373) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide
PubChem CID106092373
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide
SMILESCCC(CC)(CNS(=O)(=O)c1ccc(Cl)c(CN)c1)SC
InChIInChI=1S/C14H23ClN2O2S2/c1-4-14(5-2,20-3)10-17-21(18,19)12-6-7-13(15)11(8-12)9-16/h6-8,17H,4-5,9-10,16H2,1-3H3
InChIKeyIPXSVOKXBDBGJJ-UHFFFAOYSA-N
XLogP3.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
N-(2-ethyl-2-methylsulfanylbutyl)-4-fluorobenzenesulfonamide
CID 113242756
3-(aminomethyl)-4-chloro-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078885
3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055705
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
5-(aminomethyl)-N-(2-ethyl-2-methylsulfanylbutyl)-2-methylthiophene-3-sulfonamide
CID 106092360
3-(aminomethyl)-4-chloro-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106218648
3-(aminomethyl)-4-chloro-N-pyridin-2-ylbenzenesulfonamide
CID 106082593
3-(aminomethyl)-4-chloro-N-(3,3-dimethylcyclopentyl)benzenesulfonamide
CID 114552139
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-5-(hydroxymethyl)benzenesulfonamide
CID 106001804
5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide
CID 103698220
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide (CID 106092373) is 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide is CCC(CC)(CNS(=O)(=O)c1ccc(Cl)c(CN)c1)SC.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide?
The InChIKey is IPXSVOKXBDBGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-4-14(5-2,20-3)10-17-21(18,19)12-6-7-13(15)11(8-12)9-16/h6-8,17H,4-5,9-10,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide has a molecular weight of 350.94 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide is sourced from PubChem (CID 106092373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).