phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate

C19H14ClNO2S2 — CID 2305334

IUPACphenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
SMILESO=S(=O)(N=C(Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO2S2/c20-16-11-13-18(14-12-16)25(22,23)21-19(15-7-3-1-4-8-15)24-17-9-5-2-6-10-17/h1-14H
InChIKeyZJRAJXNBOUSIOE-UHFFFAOYSA-N
MW387.91 g/mol
LogP5.27
Rot. Bonds4

About phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate

phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate (PubChem CID 2305334) has the molecular formula C19H14ClNO2S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate.

Molecular Properties

Compound Namephenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
PubChem CID2305334
Molecular FormulaC19H14ClNO2S2
Molecular Weight387.91 g/mol
Exact Mass387.02
IUPAC Namephenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
SMILESO=S(=O)(N=C(Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClNO2S2/c20-16-11-13-18(14-12-16)25(22,23)21-19(15-7-3-1-4-8-15)24-17-9-5-2-6-10-17/h1-14H
InChIKeyZJRAJXNBOUSIOE-UHFFFAOYSA-N
XLogP5.27
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 55.27
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 phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The IUPAC name of phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate (CID 2305334) is phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate.
What is the SMILES notation for phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The canonical SMILES for phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate is O=S(=O)(N=C(Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The InChIKey is ZJRAJXNBOUSIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO2S2/c20-16-11-13-18(14-12-16)25(22,23)21-19(15-7-3-1-4-8-15)24-17-9-5-2-6-10-17/h1-14H.
What are the key properties of phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate has a molecular weight of 387.91 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate is sourced from PubChem (CID 2305334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).