3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide

C14H22Cl2N2O2S — CID 115327618

IUPAC3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-10(2)5-3-4-8-18-21(19,20)13-7-6-12(15)11(9-17)14(13)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3
InChIKeyZQWMGKFKZGMNPL-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.56
Rot. Bonds8

About 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide

3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide (PubChem CID 115327618) has the molecular formula C14H22Cl2N2O2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
PubChem CID115327618
Molecular FormulaC14H22Cl2N2O2S
Molecular Weight353.32 g/mol
Exact Mass352.08
IUPAC Name3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
SMILESCC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl
InChIInChI=1S/C14H22Cl2N2O2S/c1-10(2)5-3-4-8-18-21(19,20)13-7-6-12(15)11(9-17)14(13)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3
InChIKeyZQWMGKFKZGMNPL-UHFFFAOYSA-N
XLogP3.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
3-(aminomethyl)-2,4-dichloro-N-(5-methoxypentyl)benzenesulfonamide
CID 106092715
3-(aminomethyl)-2,4-dichloro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085335
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
5-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327509
3-(aminomethyl)-2,4-dichloro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145270
3-(aminomethyl)-2,4-dichloro-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106079098
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
3-(aminomethyl)-2,4-dichloro-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 106054870
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-(aminomethyl)-N-(7-methyloctyl)thiophene-3-sulfonamide
CID 107818682

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide (CID 115327618) is 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide is CC(C)CCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide?
The InChIKey is ZQWMGKFKZGMNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2N2O2S/c1-10(2)5-3-4-8-18-21(19,20)13-7-6-12(15)11(9-17)14(13)16/h6-7,10,18H,3-5,8-9,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide?
3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide has a molecular weight of 353.32 g/mol, XLogP of 3.56, 8 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-(5-methylhexyl)benzenesulfonamide is sourced from PubChem (CID 115327618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).