4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine

C25H21BrN2O4S — CID 20521180

IUPAC4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine
SMILESCc1c(Br)cccc1Oc1ccc(S(=O)(=O)c2ccccc2Oc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C25H21BrN2O4S/c1-16-20(26)5-4-7-23(16)31-17-9-12-19(13-10-17)33(29,30)25-8-3-2-6-24(25)32-18-11-14-21(27)22(28)15-18/h2-15H,27-28H2,1H3
InChIKeySSADUMQRNSUJGS-UHFFFAOYSA-N
MW525.42 g/mol
LogP6.34
Rot. Bonds6

About 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine

4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine (PubChem CID 20521180) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine
PubChem CID20521180
Molecular FormulaC25H21BrN2O4S
Molecular Weight525.42 g/mol
Exact Mass524.04
IUPAC Name4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine
SMILESCc1c(Br)cccc1Oc1ccc(S(=O)(=O)c2ccccc2Oc2ccc(N)c(N)c2)cc1
InChIInChI=1S/C25H21BrN2O4S/c1-16-20(26)5-4-7-23(16)31-17-9-12-19(13-10-17)33(29,30)25-8-3-2-6-24(25)32-18-11-14-21(27)22(28)15-18/h2-15H,27-28H2,1H3
InChIKeySSADUMQRNSUJGS-UHFFFAOYSA-N
XLogP6.34
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]phenoxy]-2-[4-[4-[4-[4-(4-bromophenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylbenzene
CID 20521157
2-amino-4-(2,3-dimethylphenoxy)benzenesulfonamide
CID 79466920
2-[4-[4-(2-aminophenoxy)phenyl]sulfonylphenoxy]aniline;hydrochloride
CID 70475326
4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
CID 20521102
[2-bromo-6-(4-methylsulfonylphenoxy)phenyl]methanamine
CID 114879942
4-(2-methoxyphenyl)sulfonylaniline
CID 10801498
2-amino-4-(2-bromo-4-methylphenoxy)benzenesulfonamide
CID 79467353
4-(2,4-dibromophenoxy)benzene-1,2-diamine
CID 106748492
3-(2-bromophenyl)sulfonylaniline
CID 125425326
3-ethyl-1-[4-[2-[4-[4-[4-[2-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]pent-1-yn-3-ol
CID 20521058
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine?
The IUPAC name of 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine (CID 20521180) is 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine?
The canonical SMILES for 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine is Cc1c(Br)cccc1Oc1ccc(S(=O)(=O)c2ccccc2Oc2ccc(N)c(N)c2)cc1.
What is the InChIKey of 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine?
The InChIKey is SSADUMQRNSUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4S/c1-16-20(26)5-4-7-23(16)31-17-9-12-19(13-10-17)33(29,30)25-8-3-2-6-24(25)32-18-11-14-21(27)22(28)15-18/h2-15H,27-28H2,1H3.
What are the key properties of 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine?
4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine has a molecular weight of 525.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-bromo-2-methylphenoxy)phenyl]sulfonylphenoxy]benzene-1,2-diamine is sourced from PubChem (CID 20521180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).