3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H23ClN2O3S — CID 106094494

IUPAC3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)13-5-6-14(15)12(9-13)10-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyBQZPMALMVAZCJW-UHFFFAOYSA-N
MW334.87 g/mol
LogP2.28
Rot. Bonds9

About 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106094494) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106094494
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1
InChIInChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)13-5-6-14(15)12(9-13)10-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3
InChIKeyBQZPMALMVAZCJW-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.28
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)-4-chloro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055705
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014466
3-(aminomethyl)-4-chloro-N-(2-ethoxypropyl)benzenesulfonamide
CID 106078885
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
3-(aminomethyl)-4-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064905
6-hydrazinyl-N-(4-propan-2-yloxybutyl)pyridine-3-sulfonamide
CID 106012409
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
3-(aminomethyl)-4-methyl-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 106000024
3-amino-4-chloro-N-(5-methylhexyl)benzenesulfonamide
CID 115324593

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106094494) is 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1ccc(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is BQZPMALMVAZCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O3S/c1-11(2)20-8-4-3-7-17-21(18,19)13-5-6-14(15)12(9-13)10-16/h5-6,9,11,17H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 334.87 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106094494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).