2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine

C18H16N2O2S — CID 122402381

IUPAC2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c19-17-12-11-15(20-14-7-3-1-4-8-14)13-18(17)23(21,22)16-9-5-2-6-10-16/h1-13,20H,19H2
InChIKeyBKIYRCCWIATHGX-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.85
Rot. Bonds4

About 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine

2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 122402381) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine
PubChem CID122402381
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16N2O2S/c19-17-12-11-15(20-14-7-3-1-4-8-14)13-18(17)23(21,22)16-9-5-2-6-10-16/h1-13,20H,19H2
InChIKeyBKIYRCCWIATHGX-UHFFFAOYSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine (CID 122402381) is 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine is Nc1ccc(Nc2ccccc2)cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is BKIYRCCWIATHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c19-17-12-11-15(20-14-7-3-1-4-8-14)13-18(17)23(21,22)16-9-5-2-6-10-16/h1-13,20H,19H2.
What are the key properties of 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine?
2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 324.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 122402381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).