N-(2-sulfonylethyl)benzamide

C9H9NO3S — CID 151291647

IUPACN-(2-sulfonylethyl)benzamide
SMILESO=C(NCC=S(=O)=O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c11-9(10-6-7-14(12)13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11)
InChIKeyOANVYQPIJXQPRH-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.10
Rot. Bonds3

About N-(2-sulfonylethyl)benzamide

N-(2-sulfonylethyl)benzamide (PubChem CID 151291647) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is N-(2-sulfonylethyl)benzamide.

Molecular Properties

Compound NameN-(2-sulfonylethyl)benzamide
PubChem CID151291647
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC NameN-(2-sulfonylethyl)benzamide
SMILESO=C(NCC=S(=O)=O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c11-9(10-6-7-14(12)13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11)
InChIKeyOANVYQPIJXQPRH-UHFFFAOYSA-N
XLogP0.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-sulfonylethyl)benzamide?
The IUPAC name of N-(2-sulfonylethyl)benzamide (CID 151291647) is N-(2-sulfonylethyl)benzamide.
What is the SMILES notation for N-(2-sulfonylethyl)benzamide?
The canonical SMILES for N-(2-sulfonylethyl)benzamide is O=C(NCC=S(=O)=O)c1ccccc1.
What is the InChIKey of N-(2-sulfonylethyl)benzamide?
The InChIKey is OANVYQPIJXQPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-9(10-6-7-14(12)13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11).
What are the key properties of N-(2-sulfonylethyl)benzamide?
N-(2-sulfonylethyl)benzamide has a molecular weight of 211.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfonylethyl)benzamide is sourced from PubChem (CID 151291647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).