propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate

C18H19ClN2O3S2 — CID 6851130

IUPACpropan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
SMILESCS/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C
InChIInChI=1S/C18H19ClN2O3S2/c1-13(2)24-18(25-3)20-17(14-7-5-4-6-8-14)21-26(22,23)16-11-9-15(19)10-12-16/h4-13H,1-3H3/b20-18-,21-17+
InChIKeyGITMGQLFTCGGLU-QGVRROHPSA-N
MW410.95 g/mol
LogP4.62
Rot. Bonds4

About propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate

propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate (PubChem CID 6851130) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate.

Molecular Properties

Compound Namepropan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
PubChem CID6851130
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Namepropan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate
SMILESCS/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C
InChIInChI=1S/C18H19ClN2O3S2/c1-13(2)24-18(25-3)20-17(14-7-5-4-6-8-14)21-26(22,23)16-11-9-15(19)10-12-16/h4-13H,1-3H3/b20-18-,21-17+
InChIKeyGITMGQLFTCGGLU-QGVRROHPSA-N
XLogP4.62
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.62
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'}

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Related Compounds

methyl (Z)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 5414602
methyl N-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]-1-propan-2-ylsulfanylmethanimidate
CID 6851656
methyl N'-[(E)-N-(benzenesulfonyl)-C-phenylcarbonimidoyl]carbamimidothioate
CID 44724565
N'-(4-chlorophenyl)sulfonylbenzenecarboximidamide
CID 555502
(4-chlorophenyl) (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 6384363
phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305334
methyl N'-(benzenesulfonyl)-N-(4-chlorophenyl)carbamimidothioate
CID 10712227
N'-(benzenesulfonyl)-N-(4-chlorophenyl)benzenecarboximidamide
CID 6387422
4-methyl-N'-[N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 2303263
(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305333
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
N'-(4-chlorophenyl)sulfonyl-N-(4-sulfamoylphenyl)benzenecarboximidamide
CID 2950669

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate?
The IUPAC name of propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate (CID 6851130) is propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate.
What is the SMILES notation for propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate?
The canonical SMILES for propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate is CS/C(=N\C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)OC(C)C.
What is the InChIKey of propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate?
The InChIKey is GITMGQLFTCGGLU-QGVRROHPSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-13(2)24-18(25-3)20-17(14-7-5-4-6-8-14)21-26(22,23)16-11-9-15(19)10-12-16/h4-13H,1-3H3/b20-18-,21-17+.
What are the key properties of propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate?
propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate has a molecular weight of 410.95 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(E)-N-(4-chlorophenyl)sulfonyl-C-phenylcarbonimidoyl]-1-methylsulfanylmethanimidate is sourced from PubChem (CID 6851130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).