N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide

C21H19BrClNO4S — CID 142055492

IUPACN-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCCOc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClNO4S/c22-16-2-6-19(7-3-16)28-20-10-8-18(9-11-20)27-15-1-14-24-29(25,26)21-12-4-17(23)5-13-21/h2-13,24H,1,14-15H2
InChIKeyXXHMDOAHRVFVSB-UHFFFAOYSA-N
MW496.81 g/mol
LogP5.64
Rot. Bonds9

About N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide

N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide (PubChem CID 142055492) has the molecular formula C21H19BrClNO4S and a molecular weight of 496.81 g/mol. Its IUPAC name is N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
PubChem CID142055492
Molecular FormulaC21H19BrClNO4S
Molecular Weight496.81 g/mol
Exact Mass494.99
IUPAC NameN-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCCCOc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19BrClNO4S/c22-16-2-6-19(7-3-16)28-20-10-8-18(9-11-20)27-15-1-14-24-29(25,26)21-12-4-17(23)5-13-21/h2-13,24H,1,14-15H2
InChIKeyXXHMDOAHRVFVSB-UHFFFAOYSA-N
XLogP5.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3-chlorobenzenesulfonamide
CID 113099755
4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 4619228
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 24548368
4-bromo-N-[8-[(4-bromophenyl)sulfonylamino]octyl]benzenesulfonamide
CID 3544635
4-bromo-N-(5-chloropentyl)benzenesulfonamide
CID 107322747
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
4-chloro-N-[2-[4-[2-(ethylamino)ethoxy]phenyl]ethyl]benzenesulfonamide
CID 19388056
N-[2-(4-ethoxyphenoxy)ethyl]-4-phenoxybenzenesulfonamide
CID 30366250
1-[2-(4-chlorophenoxy)ethyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]urea
CID 36506005
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzenesulfonamide
CID 3127035
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 31336412
N-[2-(4-chlorophenoxy)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 34190671

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide (CID 142055492) is N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide is O=S(=O)(NCCCOc1ccc(Oc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide?
The InChIKey is XXHMDOAHRVFVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO4S/c22-16-2-6-19(7-3-16)28-20-10-8-18(9-11-20)27-15-1-14-24-29(25,26)21-12-4-17(23)5-13-21/h2-13,24H,1,14-15H2.
What are the key properties of N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide?
N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide has a molecular weight of 496.81 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 142055492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).