5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide

C12H19ClN2O3S — CID 106053951

IUPAC5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CN)ccc1Cl
InChIInChI=1S/C12H19ClN2O3S/c1-18-7-3-2-6-15-19(16,17)12-8-10(9-14)4-5-11(12)13/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeyXOUQVIJMXGFFDF-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.50
Rot. Bonds8

About 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide

5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide (PubChem CID 106053951) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
PubChem CID106053951
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
SMILESCOCCCCNS(=O)(=O)c1cc(CN)ccc1Cl
InChIInChI=1S/C12H19ClN2O3S/c1-18-7-3-2-6-15-19(16,17)12-8-10(9-14)4-5-11(12)13/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeyXOUQVIJMXGFFDF-UHFFFAOYSA-N
XLogP1.50
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.50
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

5-(aminomethyl)-2-chloro-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzenesulfonamide
CID 106056423
5-(aminomethyl)-2-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327519
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
3-(aminomethyl)-2,4-dichloro-N-(5-methoxypentyl)benzenesulfonamide
CID 106092715
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372
5-(aminomethyl)-2-chloro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 79361372

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide (CID 106053951) is 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide is COCCCCNS(=O)(=O)c1cc(CN)ccc1Cl.
What is the InChIKey of 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide?
The InChIKey is XOUQVIJMXGFFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-18-7-3-2-6-15-19(16,17)12-8-10(9-14)4-5-11(12)13/h4-5,8,15H,2-3,6-7,9,14H2,1H3.
What are the key properties of 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide?
5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide has a molecular weight of 306.81 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-chloro-N-(4-methoxybutyl)benzenesulfonamide is sourced from PubChem (CID 106053951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).