3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

C13H20Cl2N2O3S — CID 106085335

IUPAC3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O3S/c1-9(2)8-20-6-5-17-21(18,19)12-4-3-11(14)10(7-16)13(12)15/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyNXQPCXKVLIVMHD-UHFFFAOYSA-N
MW355.29 g/mol
LogP2.40
Rot. Bonds8

About 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (PubChem CID 106085335) has the molecular formula C13H20Cl2N2O3S and a molecular weight of 355.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
PubChem CID106085335
Molecular FormulaC13H20Cl2N2O3S
Molecular Weight355.29 g/mol
Exact Mass354.06
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCC(C)COCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O3S/c1-9(2)8-20-6-5-17-21(18,19)12-4-3-11(14)10(7-16)13(12)15/h3-4,9,17H,5-8,16H2,1-2H3
InChIKeyNXQPCXKVLIVMHD-UHFFFAOYSA-N
XLogP2.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(5-methoxypentyl)benzenesulfonamide
CID 106092715
3-(aminomethyl)-2,4-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145270
2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085332
3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079098
2,4-dichloro-N-(2-ethoxyethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106019442
2,4-dichloro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077414
3-(aminomethyl)-2,4-dichloro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068484
5-(aminomethyl)-2-methyl-N-[2-(2-methylpropoxy)ethyl]thiophene-3-sulfonamide
CID 106085403
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (CID 106085335) is 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is CC(C)COCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The InChIKey is NXQPCXKVLIVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O3S/c1-9(2)8-20-6-5-17-21(18,19)12-4-3-11(14)10(7-16)13(12)15/h3-4,9,17H,5-8,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide has a molecular weight of 355.29 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106085335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).