4-[3-(benzenesulfonyl)phenoxy]aniline

C18H15NO3S — CID 175222333

IUPAC4-[3-(benzenesulfonyl)phenoxy]aniline
SMILESNc1ccc(Oc2cccc(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C18H15NO3S/c19-14-9-11-15(12-10-14)22-16-5-4-8-18(13-16)23(20,21)17-6-2-1-3-7-17/h1-13H,19H2
InChIKeyPGSHILDCYXQJIC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.89
Rot. Bonds4

About 4-[3-(benzenesulfonyl)phenoxy]aniline

4-[3-(benzenesulfonyl)phenoxy]aniline (PubChem CID 175222333) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[3-(benzenesulfonyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[3-(benzenesulfonyl)phenoxy]aniline
PubChem CID175222333
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-[3-(benzenesulfonyl)phenoxy]aniline
SMILESNc1ccc(Oc2cccc(S(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C18H15NO3S/c19-14-9-11-15(12-10-14)22-16-5-4-8-18(13-16)23(20,21)17-6-2-1-3-7-17/h1-13H,19H2
InChIKeyPGSHILDCYXQJIC-UHFFFAOYSA-N
XLogP3.89
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-(Sulfonylbis(4,1-phenyleneoxy))bis(benzenamine)
CID 25689
N-(4-Methoxyphenyl)benzenesulfonamide
CID 345790
4-(4-nitrophenoxy)-N-phenylbenzenesulfonamide
CID 1116087
4-amino-N-(4-ethoxyphenyl)benzenesulfonamide
CID 788027
Benzenamine, 3,3'-[sulfonylbis(4,1-phenyleneoxy)]bis-
CID 121657
N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 341400
N-(4-methoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 973953
N-(4-phenoxyphenyl)benzenesulfonamide
CID 2348480
4-bromo-N-(4-phenoxyphenyl)benzenesulfonamide
CID 4381638
MMP-2/MMP-9 Inhibitor V
CID 11682752
4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 54669762
ND-322 hydrochloride
CID 54757100

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzenesulfonyl)phenoxy]aniline?
The IUPAC name of 4-[3-(benzenesulfonyl)phenoxy]aniline (CID 175222333) is 4-[3-(benzenesulfonyl)phenoxy]aniline.
What is the SMILES notation for 4-[3-(benzenesulfonyl)phenoxy]aniline?
The canonical SMILES for 4-[3-(benzenesulfonyl)phenoxy]aniline is Nc1ccc(Oc2cccc(S(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[3-(benzenesulfonyl)phenoxy]aniline?
The InChIKey is PGSHILDCYXQJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c19-14-9-11-15(12-10-14)22-16-5-4-8-18(13-16)23(20,21)17-6-2-1-3-7-17/h1-13H,19H2.
What are the key properties of 4-[3-(benzenesulfonyl)phenoxy]aniline?
4-[3-(benzenesulfonyl)phenoxy]aniline has a molecular weight of 325.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzenesulfonyl)phenoxy]aniline is sourced from PubChem (CID 175222333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).