4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide

C20H25BrN2O3S — CID 47075351

IUPAC4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
SMILESCCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-2-3-12-23(27(24,25)20-10-4-17(21)5-11-20)19-8-6-18(7-9-19)22-13-15-26-16-14-22/h4-11H,2-3,12-16H2,1H3
InChIKeyJKBJGWXISCAMNN-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.28
Rot. Bonds7

About 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide

4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide (PubChem CID 47075351) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
PubChem CID47075351
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
SMILESCCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H25BrN2O3S/c1-2-3-12-23(27(24,25)20-10-4-17(21)5-11-20)19-8-6-18(7-9-19)22-13-15-26-16-14-22/h4-11H,2-3,12-16H2,1H3
InChIKeyJKBJGWXISCAMNN-UHFFFAOYSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
4-bromo-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890996
N,N-dibutylaniline;4-phenylmorpholine
CID 159818534
N-(2-fluoropropyl)-N-methyl-4-morpholin-4-ylbenzenesulfonamide
CID 46939268
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100519821
N-(4-aminophenyl)-4-bromo-N-ethylbenzenesulfonamide
CID 63233827
4-(4-bromo-N-(4-fluorophenyl)sulfonylanilino)butanoic acid
CID 50890725
N-[4-[4-[benzenesulfonyl(pentyl)amino]phenyl]phenyl]-N-pentylbenzenesulfonamide
CID 118986815
N-butyl-N-(4-methoxyphenyl)benzenesulfonamide
CID 35766210
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)butanamide
CID 100524022
4-fluoro-N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-N-phenylbenzenesulfonamide
CID 53237216

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide (CID 47075351) is 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide is CCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide?
The InChIKey is JKBJGWXISCAMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-2-3-12-23(27(24,25)20-10-4-17(21)5-11-20)19-8-6-18(7-9-19)22-13-15-26-16-14-22/h4-11H,2-3,12-16H2,1H3.
What are the key properties of 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide?
4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide has a molecular weight of 453.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 47075351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).