3-bromo-4-(3-phenoxypropylsulfonyl)aniline

C15H16BrNO3S — CID 82839227

IUPAC3-bromo-4-(3-phenoxypropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16BrNO3S/c16-14-11-12(17)7-8-15(14)21(18,19)10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2
InChIKeyGJMQDEOYTKEFSP-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.27
Rot. Bonds6

About 3-bromo-4-(3-phenoxypropylsulfonyl)aniline

3-bromo-4-(3-phenoxypropylsulfonyl)aniline (PubChem CID 82839227) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-bromo-4-(3-phenoxypropylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(3-phenoxypropylsulfonyl)aniline
PubChem CID82839227
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-bromo-4-(3-phenoxypropylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C15H16BrNO3S/c16-14-11-12(17)7-8-15(14)21(18,19)10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2
InChIKeyGJMQDEOYTKEFSP-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
2-methyl-4-(3-phenoxypropylsulfonyl)aniline
CID 81184132
3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline
CID 106735841
2-phenoxyethanesulfonamide
CID 54595861
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
2-fluoro-1-N-(3-phenoxypropyl)benzene-1,4-diamine
CID 62379839
3-[(4-amino-2-bromophenyl)sulfonylmethyl]benzonitrile
CID 82834024
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
4-[3-(4-fluorophenyl)sulfonylpropoxy]aniline
CID 43444223

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-phenoxypropylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(3-phenoxypropylsulfonyl)aniline (CID 82839227) is 3-bromo-4-(3-phenoxypropylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(3-phenoxypropylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(3-phenoxypropylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCCOc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-phenoxypropylsulfonyl)aniline?
The InChIKey is GJMQDEOYTKEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c16-14-11-12(17)7-8-15(14)21(18,19)10-4-9-20-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,17H2.
What are the key properties of 3-bromo-4-(3-phenoxypropylsulfonyl)aniline?
3-bromo-4-(3-phenoxypropylsulfonyl)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 3-bromo-4-(3-phenoxypropylsulfonyl)aniline is sourced from PubChem (CID 82839227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).