4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline

C26H22Cl2N2O4S — CID 139693400

IUPAC4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline
SMILESCc1cc(S(=O)(=O)c2cc(C)c(Oc3ccc(N)cc3)c(Cl)c2)cc(Cl)c1Oc1ccc(N)cc1
InChIInChI=1S/C26H22Cl2N2O4S/c1-15-11-21(13-23(27)25(15)33-19-7-3-17(29)4-8-19)35(31,32)22-12-16(2)26(24(28)14-22)34-20-9-5-18(30)6-10-20/h3-14H,29-30H2,1-2H3
InChIKeyNLKZFPBDFBROOE-UHFFFAOYSA-N
MW529.45 g/mol
LogP7.19
Rot. Bonds6

About 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline

4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline (PubChem CID 139693400) has the molecular formula C26H22Cl2N2O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline
PubChem CID139693400
Molecular FormulaC26H22Cl2N2O4S
Molecular Weight529.45 g/mol
Exact Mass528.07
IUPAC Name4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline
SMILESCc1cc(S(=O)(=O)c2cc(C)c(Oc3ccc(N)cc3)c(Cl)c2)cc(Cl)c1Oc1ccc(N)cc1
InChIInChI=1S/C26H22Cl2N2O4S/c1-15-11-21(13-23(27)25(15)33-19-7-3-17(29)4-8-19)35(31,32)22-12-16(2)26(24(28)14-22)34-20-9-5-18(30)6-10-20/h3-14H,29-30H2,1-2H3
InChIKeyNLKZFPBDFBROOE-UHFFFAOYSA-N
XLogP7.19
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline?
The IUPAC name of 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline (CID 139693400) is 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline.
What is the SMILES notation for 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline?
The canonical SMILES for 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline is Cc1cc(S(=O)(=O)c2cc(C)c(Oc3ccc(N)cc3)c(Cl)c2)cc(Cl)c1Oc1ccc(N)cc1.
What is the InChIKey of 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline?
The InChIKey is NLKZFPBDFBROOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4S/c1-15-11-21(13-23(27)25(15)33-19-7-3-17(29)4-8-19)35(31,32)22-12-16(2)26(24(28)14-22)34-20-9-5-18(30)6-10-20/h3-14H,29-30H2,1-2H3.
What are the key properties of 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline?
4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline has a molecular weight of 529.45 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-aminophenoxy)-3-chloro-5-methylphenyl]sulfonyl-2-chloro-6-methylphenoxy]aniline is sourced from PubChem (CID 139693400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).