propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate

C16H16ClNO3S — CID 6361314

IUPACpropan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate
SMILESCC(C)O/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-12(2)21-16(13-6-4-3-5-7-13)18-22(19,20)15-10-8-14(17)9-11-15/h3-12H,1-2H3/b18-16+
InChIKeyNGCHBWRQYKQNFO-FBMGVBCBSA-N
MW337.83 g/mol
LogP3.90
Rot. Bonds4

About propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate

propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate (PubChem CID 6361314) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate.

Molecular Properties

Compound Namepropan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate
PubChem CID6361314
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Namepropan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate
SMILESCC(C)O/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16ClNO3S/c1-12(2)21-16(13-6-4-3-5-7-13)18-22(19,20)15-10-8-14(17)9-11-15/h3-12H,1-2H3/b18-16+
InChIKeyNGCHBWRQYKQNFO-FBMGVBCBSA-N
XLogP3.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.90
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 propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate?
The IUPAC name of propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate (CID 6361314) is propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate.
What is the SMILES notation for propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate?
The canonical SMILES for propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate is CC(C)O/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate?
The InChIKey is NGCHBWRQYKQNFO-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c1-12(2)21-16(13-6-4-3-5-7-13)18-22(19,20)15-10-8-14(17)9-11-15/h3-12H,1-2H3/b18-16+.
What are the key properties of propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate?
propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate has a molecular weight of 337.83 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidate is sourced from PubChem (CID 6361314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).