3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline

C15H16BrNO3S — CID 81191691

IUPAC3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3S/c1-11-14(17)6-3-7-15(11)21(18,19)9-8-20-13-5-2-4-12(16)10-13/h2-7,10H,8-9,17H2,1H3
InChIKeyQYDKIGUPFHSVAS-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.19
Rot. Bonds5

About 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline

3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline (PubChem CID 81191691) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
PubChem CID81191691
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline
SMILESCc1c(N)cccc1S(=O)(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C15H16BrNO3S/c1-11-14(17)6-3-7-15(11)21(18,19)9-8-20-13-5-2-4-12(16)10-13/h2-7,10H,8-9,17H2,1H3
InChIKeyQYDKIGUPFHSVAS-UHFFFAOYSA-N
XLogP3.19
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
2-[2-(3-bromophenoxy)ethylsulfonyl]ethanamine
CID 28918551
9-(3-bromophenoxy)nonane-1-sulfonamide
CID 105343891
2-(3-bromophenoxy)ethyl 2-amino-6-methylbenzoate
CID 63450116
1-bromo-3-[2-(dimethylsulfamoylamino)ethoxy]benzene
CID 113099671
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
3-(3-bromophenoxy)-2,2-dimethylpropane-1-sulfonamide
CID 64999626
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
2-[2-(3-bromophenoxy)ethoxy]-4,5-dichloroaniline
CID 107498125
3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
CID 66114579
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline (CID 81191691) is 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline is Cc1c(N)cccc1S(=O)(=O)CCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline?
The InChIKey is QYDKIGUPFHSVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-11-14(17)6-3-7-15(11)21(18,19)9-8-20-13-5-2-4-12(16)10-13/h2-7,10H,8-9,17H2,1H3.
What are the key properties of 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline?
3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline has a molecular weight of 370.27 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81191691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).