N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride

C12H21ClFN3O4S2 — CID 120583201

IUPACN-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1F.Cl
InChIInChI=1S/C12H20FN3O4S2.ClH/c1-2-21(17,18)16-12-6-5-10(9-11(12)13)22(19,20)15-8-4-3-7-14;/h5-6,9,15-16H,2-4,7-8,14H2,1H3;1H
InChIKeyUXHLCZTUFNAALN-UHFFFAOYSA-N
MW389.90 g/mol
LogP1.03
Rot. Bonds9

About N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride

N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride (PubChem CID 120583201) has the molecular formula C12H21ClFN3O4S2 and a molecular weight of 389.90 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
PubChem CID120583201
Molecular FormulaC12H21ClFN3O4S2
Molecular Weight389.90 g/mol
Exact Mass389.06
IUPAC NameN-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
SMILESCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1F.Cl
InChIInChI=1S/C12H20FN3O4S2.ClH/c1-2-21(17,18)16-12-6-5-10(9-11(12)13)22(19,20)15-8-4-3-7-14;/h5-6,9,15-16H,2-4,7-8,14H2,1H3;1H
InChIKeyUXHLCZTUFNAALN-UHFFFAOYSA-N
XLogP1.03
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylsulfonylamino)-3-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120825305
N-[5-(4-aminobutylsulfamoyl)-2-fluorophenyl]acetamide
CID 120583268
N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119989920
N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride
CID 120713453
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970
N-(4-aminobutyl)-3-ethylbenzenesulfonamide;hydrochloride
CID 120583777
N-(4-aminobutyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120583345
N-[5-(3-aminopropylsulfamoyl)-2-fluorophenyl]acetamide;hydrochloride
CID 119962345
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(propylsulfonylamino)benzenesulfonamide;hydrochloride
CID 120664769
N-(3-aminopropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120706784
N-(4-aminobutyl)-3-fluoro-4-(pyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120583476

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride (CID 120583201) is N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride is CCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1F.Cl.
What is the InChIKey of N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is UXHLCZTUFNAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O4S2.ClH/c1-2-21(17,18)16-12-6-5-10(9-11(12)13)22(19,20)15-8-4-3-7-14;/h5-6,9,15-16H,2-4,7-8,14H2,1H3;1H.
What are the key properties of N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride?
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 389.90 g/mol, XLogP of 1.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120583201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).