(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate

C22H21NO3S — CID 44721598

IUPAC(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate
SMILESCCc1ccc(C)cc1O/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-18-15-14-17(2)16-21(18)26-22(19-10-6-4-7-11-19)23-27(24,25)20-12-8-5-9-13-20/h4-16H,3H2,1-2H3/b23-22+
InChIKeyKYJQLYCHXGHRSD-GHVJWSGMSA-N
MW379.48 g/mol
LogP4.77
Rot. Bonds5

About (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate

(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate (PubChem CID 44721598) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate
PubChem CID44721598
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate
SMILESCCc1ccc(C)cc1O/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3S/c1-3-18-15-14-17(2)16-21(18)26-22(19-10-6-4-7-11-19)23-27(24,25)20-12-8-5-9-13-20/h4-16H,3H2,1-2H3/b23-22+
InChIKeyKYJQLYCHXGHRSD-GHVJWSGMSA-N
XLogP4.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.77
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-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate?
The IUPAC name of (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate (CID 44721598) is (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate.
What is the SMILES notation for (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate?
The canonical SMILES for (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate is CCc1ccc(C)cc1O/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate?
The InChIKey is KYJQLYCHXGHRSD-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-3-18-15-14-17(2)16-21(18)26-22(19-10-6-4-7-11-19)23-27(24,25)20-12-8-5-9-13-20/h4-16H,3H2,1-2H3/b23-22+.
What are the key properties of (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate?
(2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate has a molecular weight of 379.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylphenyl) (E)-N-(benzenesulfonyl)benzenecarboximidate is sourced from PubChem (CID 44721598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).