methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate

C19H22N2O3S2 — CID 6851656

IUPACmethyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
SMILESCO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC(C)C
InChIInChI=1S/C19H22N2O3S2/c1-14(2)25-19(24-4)20-18(16-8-6-5-7-9-16)21-26(22,23)17-12-10-15(3)11-13-17/h5-14H,1-4H3/b20-19+,21-18+
InChIKeySSZSTMXWPLUYFN-FHEVRBNFSA-N
MW390.53 g/mol
LogP4.27
Rot. Bonds4

About methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate

methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate (PubChem CID 6851656) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate.

Molecular Properties

Compound Namemethyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
PubChem CID6851656
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Namemethyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
SMILESCO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC(C)C
InChIInChI=1S/C19H22N2O3S2/c1-14(2)25-19(24-4)20-18(16-8-6-5-7-9-16)21-26(22,23)17-12-10-15(3)11-13-17/h5-14H,1-4H3/b20-19+,21-18+
InChIKeySSZSTMXWPLUYFN-FHEVRBNFSA-N
XLogP4.27
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
CID 6851130
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
N-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 6753476
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N-(benzenesulfonamido)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 11835108
N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 15892909
N'-(4-methylphenyl)sulfonyl-N-(2,3,5,6-tetrabromo-4-hydroxyphenyl)benzenecarboximidamide
CID 15517229
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
N'-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 6143727

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate?
The IUPAC name of methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate (CID 6851656) is methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate.
What is the SMILES notation for methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate?
The canonical SMILES for methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate is CO/C(=N\C(=N\S(=O)(=O)c1ccc(C)cc1)c1ccccc1)SC(C)C.
What is the InChIKey of methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate?
The InChIKey is SSZSTMXWPLUYFN-FHEVRBNFSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-14(2)25-19(24-4)20-18(16-8-6-5-7-9-16)21-26(22,23)17-12-10-15(3)11-13-17/h5-14H,1-4H3/b20-19+,21-18+.
What are the key properties of methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate?
methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate has a molecular weight of 390.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate is sourced from PubChem (CID 6851656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).