N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride

C13H23ClN2O5S2 — CID 119962062

IUPACN-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride
SMILESCCS(=O)(=O)CCOc1ccc(S(=O)(=O)NCCCN)cc1.Cl
InChIInChI=1S/C13H22N2O5S2.ClH/c1-2-21(16,17)11-10-20-12-4-6-13(7-5-12)22(18,19)15-9-3-8-14;/h4-7,15H,2-3,8-11,14H2,1H3;1H
InChIKeyMGIRGCMUIXKWND-UHFFFAOYSA-N
MW386.92 g/mol
LogP0.55
Rot. Bonds10

About N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride

N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride (PubChem CID 119962062) has the molecular formula C13H23ClN2O5S2 and a molecular weight of 386.92 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride
PubChem CID119962062
Molecular FormulaC13H23ClN2O5S2
Molecular Weight386.92 g/mol
Exact Mass386.07
IUPAC NameN-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride
SMILESCCS(=O)(=O)CCOc1ccc(S(=O)(=O)NCCCN)cc1.Cl
InChIInChI=1S/C13H22N2O5S2.ClH/c1-2-21(16,17)11-10-20-12-4-6-13(7-5-12)22(18,19)15-9-3-8-14;/h4-7,15H,2-3,8-11,14H2,1H3;1H
InChIKeyMGIRGCMUIXKWND-UHFFFAOYSA-N
XLogP0.55
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride (CID 119962062) is N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride is CCS(=O)(=O)CCOc1ccc(S(=O)(=O)NCCCN)cc1.Cl.
What is the InChIKey of N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is MGIRGCMUIXKWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S2.ClH/c1-2-21(16,17)11-10-20-12-4-6-13(7-5-12)22(18,19)15-9-3-8-14;/h4-7,15H,2-3,8-11,14H2,1H3;1H.
What are the key properties of N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 0.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(2-ethylsulfonylethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119962062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).