3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

C12H19ClN2O2S2 — CID 106064905

IUPAC3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-3-4-12(13)10(5-11)6-14/h3-5,9,15H,6-8,14H2,1-2H3
InChIKeyZUJFDTXXRFVFEG-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.08
Rot. Bonds7

About 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106064905) has the molecular formula C12H19ClN2O2S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106064905
Molecular FormulaC12H19ClN2O2S2
Molecular Weight322.88 g/mol
Exact Mass322.06
IUPAC Name3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
SMILESCSCC(C)CNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-3-4-12(13)10(5-11)6-14/h3-5,9,15H,6-8,14H2,1-2H3
InChIKeyZUJFDTXXRFVFEG-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-(ethylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064780
3-(aminomethyl)-4-chloro-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078885
2-chloro-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 107090099
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
3-(aminomethyl)-4-chloro-N-(2-ethyl-2-methylsulfanylbutyl)benzenesulfonamide
CID 106092373
3-(aminomethyl)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055705
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 63964340
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
5,6-dichloro-N-(2-methyl-3-methylsulfanylpropyl)pyridine-3-sulfonamide
CID 64607088
4-amino-2-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63980942
4-(2-aminoethoxy)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064727
3-bromo-4-methoxy-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63961409

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide (CID 106064905) is 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide is CSCC(C)CNS(=O)(=O)c1ccc(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is ZUJFDTXXRFVFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S2/c1-9(8-18-2)7-15-19(16,17)11-3-4-12(13)10(5-11)6-14/h3-5,9,15H,6-8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 322.88 g/mol, XLogP of 2.08, 7 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-methyl-3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).