4-[3-(3-bromophenyl)sulfonylpropoxy]aniline

C15H16BrNO3S — CID 62805519

IUPAC4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3S/c16-12-3-1-4-15(11-12)21(18,19)10-2-9-20-14-7-5-13(17)6-8-14/h1,3-8,11H,2,9-10,17H2
InChIKeyQGHIVZPMCPICRU-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline

4-[3-(3-bromophenyl)sulfonylpropoxy]aniline (PubChem CID 62805519) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
PubChem CID62805519
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
SMILESNc1ccc(OCCCS(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C15H16BrNO3S/c16-12-3-1-4-15(11-12)21(18,19)10-2-9-20-14-7-5-13(17)6-8-14/h1,3-8,11H,2,9-10,17H2
InChIKeyQGHIVZPMCPICRU-UHFFFAOYSA-N
XLogP3.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
3-bromo-4-(3-phenoxypropylsulfonyl)aniline
CID 82839227
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
1-bromo-3-[4-(3-bromophenyl)sulfanylbutylsulfanyl]benzene;1-bromo-3-[4-(3-bromophenyl)sulfonylbutylsulfonyl]benzene
CID 162134490
[2-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64699066
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline?
The IUPAC name of 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline (CID 62805519) is 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline.
What is the SMILES notation for 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline?
The canonical SMILES for 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline is Nc1ccc(OCCCS(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline?
The InChIKey is QGHIVZPMCPICRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c16-12-3-1-4-15(11-12)21(18,19)10-2-9-20-14-7-5-13(17)6-8-14/h1,3-8,11H,2,9-10,17H2.
What are the key properties of 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline?
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline has a molecular weight of 370.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)sulfonylpropoxy]aniline is sourced from PubChem (CID 62805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).