3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide

C13H20Cl2N2O3S — CID 106092698

IUPAC3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide
SMILESCOCCCCCNS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O3S/c1-20-6-4-2-3-5-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3
InChIKeyMHJSJDLBEGNRAI-UHFFFAOYSA-N
MW355.29 g/mol
LogP2.55
Rot. Bonds9

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

3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide (PubChem CID 106092698) has the molecular formula C13H20Cl2N2O3S and a molecular weight of 355.29 g/mol. Its IUPAC name is 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide
PubChem CID106092698
Molecular FormulaC13H20Cl2N2O3S
Molecular Weight355.29 g/mol
Exact Mass354.06
IUPAC Name3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide
SMILESCOCCCCCNS(=O)(=O)c1cc(Cl)cc(CN)c1Cl
InChIInChI=1S/C13H20Cl2N2O3S/c1-20-6-4-2-3-5-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3
InChIKeyMHJSJDLBEGNRAI-UHFFFAOYSA-N
XLogP2.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 52.55
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-(5-methoxypentyl)benzenesulfonamide
CID 106092715
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 106053951
3-amino-2-bromo-5-chloro-N-(3-methoxypropyl)benzenesulfonamide
CID 55152906
5-chloro-2-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110759335
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
3-(aminomethyl)-2,5-dichloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053720
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide (CID 106092698) is 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide is COCCCCCNS(=O)(=O)c1cc(Cl)cc(CN)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide?
The InChIKey is MHJSJDLBEGNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O3S/c1-20-6-4-2-3-5-17-21(18,19)12-8-11(14)7-10(9-16)13(12)15/h7-8,17H,2-6,9,16H2,1H3.
What are the key properties of 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide?
3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide has a molecular weight of 355.29 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,5-dichloro-N-(5-methoxypentyl)benzenesulfonamide is sourced from PubChem (CID 106092698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).