benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate

C22H21NO3S — CID 139251481

IUPACbenzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate
SMILESCc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-18-12-14-21(15-13-18)27(24,25)23-22(16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/b23-22+
InChIKeyBORFTPOHFOBRSF-GHVJWSGMSA-N
MW379.48 g/mol
LogP4.54
Rot. Bonds6

About benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate

benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate (PubChem CID 139251481) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate.

Molecular Properties

Compound Namebenzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate
PubChem CID139251481
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Namebenzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate
SMILESCc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3S/c1-18-12-14-21(15-13-18)27(24,25)23-22(16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/b23-22+
InChIKeyBORFTPOHFOBRSF-GHVJWSGMSA-N
XLogP4.54
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.54
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 benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate?
The IUPAC name of benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate (CID 139251481) is benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate.
What is the SMILES notation for benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate?
The canonical SMILES for benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate is Cc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate?
The InChIKey is BORFTPOHFOBRSF-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-18-12-14-21(15-13-18)27(24,25)23-22(16-19-8-4-2-5-9-19)26-17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/b23-22+.
What are the key properties of benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate?
benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate has a molecular weight of 379.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1E)-N-(4-methylphenyl)sulfonyl-2-phenylethanimidate is sourced from PubChem (CID 139251481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).