(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate

C23H23NO3S — CID 5076051

IUPAC(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate
SMILESCc1ccc(C(C)C)cc1OC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-17(2)20-15-14-18(3)22(16-20)27-23(19-10-6-4-7-11-19)24-28(25,26)21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeyZXWJESDPXMAEKF-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.33
Rot. Bonds5

About (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate

(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate (PubChem CID 5076051) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate
PubChem CID5076051
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate
SMILESCc1ccc(C(C)C)cc1OC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-17(2)20-15-14-18(3)22(16-20)27-23(19-10-6-4-7-11-19)24-28(25,26)21-12-8-5-9-13-21/h4-17H,1-3H3
InChIKeyZXWJESDPXMAEKF-UHFFFAOYSA-N
XLogP5.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate (CID 5076051) is (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate is Cc1ccc(C(C)C)cc1OC(=NS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate?
The InChIKey is ZXWJESDPXMAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-17(2)20-15-14-18(3)22(16-20)27-23(19-10-6-4-7-11-19)24-28(25,26)21-12-8-5-9-13-21/h4-17H,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate?
(2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate has a molecular weight of 393.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) N-(benzenesulfonyl)benzenecarboximidate is sourced from PubChem (CID 5076051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).