N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide

C13H20Cl2N2O2S — CID 166232007

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-13(5-2,8-16)17-20(18,19)12-10(14)7-6-9(3)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3
InChIKeyLRJAMIFWJWUNIU-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.10
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide (PubChem CID 166232007) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
PubChem CID166232007
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-4-13(5-2,8-16)17-20(18,19)12-10(14)7-6-9(3)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3
InChIKeyLRJAMIFWJWUNIU-UHFFFAOYSA-N
XLogP3.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,5-dichloro-3,6-dimethylbenzenesulfonamide
CID 63886812
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119981197
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 63887407
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303
2,6-dichloro-N,3-dimethylbenzenesulfonamide
CID 130157612
N-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
N-[3-(aminomethyl)pentan-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 120710335
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-4-methoxybenzenesulfonamide
CID 63888398
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-4,6-dimethylbenzenesulfonamide;hydrochloride
CID 120710294
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide (CID 166232007) is N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1c(Cl)ccc(C)c1Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide?
The InChIKey is LRJAMIFWJWUNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-4-13(5-2,8-16)17-20(18,19)12-10(14)7-6-9(3)11(12)15/h6-7,17H,4-5,8,16H2,1-3H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide has a molecular weight of 339.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide is sourced from PubChem (CID 166232007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).