3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide

C13H20Cl2N2O2S — CID 106079098

IUPAC3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)C(C)(C)C
InChIInChI=1S/C13H20Cl2N2O2S/c1-8(13(2,3)4)17-20(18,19)11-6-5-10(14)9(7-16)12(11)15/h5-6,8,17H,7,16H2,1-4H3
InChIKeyGYFIOWRWUCHTGO-UHFFFAOYSA-N
MW339.29 g/mol
LogP3.16
Rot. Bonds4

About 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide

3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide (PubChem CID 106079098) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
PubChem CID106079098
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)C(C)(C)C
InChIInChI=1S/C13H20Cl2N2O2S/c1-8(13(2,3)4)17-20(18,19)11-6-5-10(14)9(7-16)12(11)15/h5-6,8,17H,7,16H2,1-4H3
InChIKeyGYFIOWRWUCHTGO-UHFFFAOYSA-N
XLogP3.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-2,4-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145270
3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 106054870
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327618
3-(aminomethyl)-2,4-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218593
3-(aminomethyl)-2,4-dichloro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068484
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085335
3-(aminomethyl)-2,4-dichloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071916
3-(aminomethyl)-2,4-dichloro-N-(5-methoxypentyl)benzenesulfonamide
CID 106092715
2,3,4-trichloro-N-propan-2-ylbenzenesulfonamide
CID 19782295
6-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)pyridine-3-sulfonamide
CID 114613735
3-(aminomethyl)-2,4-dichloro-N-thiophen-3-ylbenzenesulfonamide
CID 106069936

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide (CID 106079098) is 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)c(CN)c1Cl)C(C)(C)C.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
The InChIKey is GYFIOWRWUCHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-8(13(2,3)4)17-20(18,19)11-6-5-10(14)9(7-16)12(11)15/h5-6,8,17H,7,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide has a molecular weight of 339.29 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).