N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride

C12H19BrClN3O3S — CID 120713453

IUPACN-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1Br.Cl
InChIInChI=1S/C12H18BrN3O3S.ClH/c1-9(17)16-12-5-4-10(8-11(12)13)20(18,19)15-7-3-2-6-14;/h4-5,8,15H,2-3,6-7,14H2,1H3,(H,16,17);1H
InChIKeyJSSMFIDOKCMOSP-UHFFFAOYSA-N
MW400.73 g/mol
LogP1.85
Rot. Bonds7

About N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride

N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride (PubChem CID 120713453) has the molecular formula C12H19BrClN3O3S and a molecular weight of 400.73 g/mol. Its IUPAC name is N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride
PubChem CID120713453
Molecular FormulaC12H19BrClN3O3S
Molecular Weight400.73 g/mol
Exact Mass399.00
IUPAC NameN-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1Br.Cl
InChIInChI=1S/C12H18BrN3O3S.ClH/c1-9(17)16-12-5-4-10(8-11(12)13)20(18,19)15-7-3-2-6-14;/h4-5,8,15H,2-3,6-7,14H2,1H3,(H,16,17);1H
InChIKeyJSSMFIDOKCMOSP-UHFFFAOYSA-N
XLogP1.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-aminobutylsulfamoyl)-2-fluorophenyl]acetamide
CID 120583268
N-[5-(3-aminopropylsulfamoyl)-2-fluorophenyl]acetamide;hydrochloride
CID 119962345
N-[4-(4-aminobutylsulfamoyl)phenyl]acetamide;hydrochloride
CID 120583378
N-[4-[(2-amino-2-methylpropyl)sulfamoyl]-2-bromophenyl]acetamide
CID 120711584
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
CID 120583734
N-[5-(2-aminoethylsulfamoyl)-2-fluorophenyl]acetamide;hydrochloride
CID 119960343
N-(4-aminobutyl)-4-(ethylsulfonylamino)-3-fluorobenzenesulfonamide;hydrochloride
CID 120583201
N-[4-[(2-amino-2-cyclopropylethyl)sulfamoyl]-2-bromophenyl]acetamide
CID 120713313
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
N-[2-bromo-4-(2-hydroxypentylsulfamoyl)phenyl]acetamide
CID 119043904
N-[4-[1-aminopropan-2-yl(methyl)sulfamoyl]-2-bromophenyl]acetamide;hydrochloride
CID 120710620
1-acetyl-N-(4-aminobutyl)-2,3-dihydroindole-5-sulfonamide;hydrochloride
CID 120583725

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride (CID 120713453) is N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(S(=O)(=O)NCCCCN)cc1Br.Cl.
What is the InChIKey of N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride?
The InChIKey is JSSMFIDOKCMOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3S.ClH/c1-9(17)16-12-5-4-10(8-11(12)13)20(18,19)15-7-3-2-6-14;/h4-5,8,15H,2-3,6-7,14H2,1H3,(H,16,17);1H.
What are the key properties of N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride?
N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride has a molecular weight of 400.73 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride is sourced from PubChem (CID 120713453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).