N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide

C10H14BrN3O4S — CID 120583734

IUPACN-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
SMILESNCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H14BrN3O4S/c11-9-7-8(3-4-10(9)14(15)16)19(17,18)13-6-2-1-5-12/h3-4,7,13H,1-2,5-6,12H2
InChIKeyRCXUSFYUPQYACZ-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.37
Rot. Bonds7

About N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide

N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide (PubChem CID 120583734) has the molecular formula C10H14BrN3O4S and a molecular weight of 352.21 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
PubChem CID120583734
Molecular FormulaC10H14BrN3O4S
Molecular Weight352.21 g/mol
Exact Mass350.99
IUPAC NameN-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide
SMILESNCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H14BrN3O4S/c11-9-7-8(3-4-10(9)14(15)16)19(17,18)13-6-2-1-5-12/h3-4,7,13H,1-2,5-6,12H2
InChIKeyRCXUSFYUPQYACZ-UHFFFAOYSA-N
XLogP1.37
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 120583812
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-[4-(4-aminobutylsulfamoyl)-2-bromophenyl]acetamide;hydrochloride
CID 120713453
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(2-aminoethyl)-3-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119960042
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide (CID 120583734) is N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide is NCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide?
The InChIKey is RCXUSFYUPQYACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4S/c11-9-7-8(3-4-10(9)14(15)16)19(17,18)13-6-2-1-5-12/h3-4,7,13H,1-2,5-6,12H2.
What are the key properties of N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide?
N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide has a molecular weight of 352.21 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-bromo-4-nitrobenzenesulfonamide is sourced from PubChem (CID 120583734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).